Chemical substance record

Estazolam

29975-16-4C₁₆H₁₁ClN₄294.745 g/mol

Organic/Inorganic Small MoleculeChEBI source record

A triazolo[4,3-a][1,4]benzodiazepine having a phenyl group at position 6 and a chloro substituent at position 8. A short-acting benzodiazepine with general properties similar to diazepam, it is given by mouth as a hypnotic in the short-term management of insomnia. — ChEBI

Safety references

Safety documents & references

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Identity & molecular properties

Source-linked values

CAS number	29975-16-4	ChEBI ↗
Molecular formula	C₁₆H₁₁ClN₄	ChEBI ↗
Molar mass	294.745 g/mol	ChEBI ↗
Monoisotopic mass	294.06722 Da	ChEBI ↗
Formal charge	0	ChEBI ↗
ChEBI identifier	CHEBI:4858	ChEBI ↗

Cross-source molecular data

PubChem

Molar mass	294.74 g/mol	PubChem ↗
Exact mass	294.0672241 Da	PubChem ↗
Computed XLogP	1.7	PubChem ↗
Topological polar surface area (Å²)	43.1	PubChem ↗
H-bond donors	0	PubChem ↗
H-bond acceptors	3	PubChem ↗
Rotatable bonds	1	PubChem ↗

PubChem computed values are shown separately from the ChEBI record. An exact InChIKey match was used to connect the records. Molecular descriptors do not describe a supplied product’s purity, particle size or performance.

Names & structural identifiers

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Source preferred name

estazolam

IUPAC name

8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

InChIKey

CDCHDCWJMGXXRH-UHFFFAOYSA-N

SMILES

Clc1ccc2c(c1)C(c1ccccc1)=NCc1nncn1-2

InChI

InChI=1S/C16H11ClN4/c17-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)18-9-15-20-19-10-21(14)15/h1-8,10H,9H2

Names & synonyms

8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepineestazolamum

Names are supplied by ChEBI. Trade names and related synonyms may describe a broader product context.

Classification & relationships

ChEBI ontology

triazolobenzodiazepineChEBI parent class · 35501 ↗triazolesChEBI parent class · 35727 ↗

organic heterocyclic compound organic molecular entity

Roles recorded in ChEBI

anxiolytic druganticonvulsantGABA modulator

Database role annotations describe reported biological or chemical roles; they are not product approvals or recommendations for use.

Mass ↔ amount of substance

Calculated from sourced mass

Amount

Input unit

Equivalent amount

0.00339276 mol

Uses 294.745 g/mol from ChEBI. Assumes the substance described by this record; no purity or concentration correction is applied.

Elemental composition

Theoretical mass fractions

C

Carbon · 16 atoms

65.20%

N

Nitrogen · 4 atoms

19.01%

Cl

Chlorine · 1 atom

12.03%

H

Hydrogen · 11 atoms

3.76%

Calculated theoretical mass fractions from the reported formula and PubChem periodic-table atomic masses. These are not assay or purity results.

Research & patent references

Selected source associations

Amino acid amide derivatives of 2-[3-(aminomethyl)-4H-1,2,4-triazol-4-yl]benzophenones, a novel class of annelated peptidoaminobenzophenones. ↗Journal of medicinal chemistry · 1982 Dec · PMID 7154007

DE1955349 · Patent reference ↗Patent cross-reference supplied by ChEBI. Association alone does not establish claim scope.

DE2012190 · Patent reference ↗Patent cross-reference supplied by ChEBI. Association alone does not establish claim scope.

DE2114441 · Patent reference ↗Patent cross-reference supplied by ChEBI. Association alone does not establish claim scope.

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Sources & record history

Checked 27 Sep 2026

Identity, formula, mass, synonyms & ontologyEMBL-EBI ChEBI · CHEBI:4858

Release 255, 9 September 2026. ChEBI three-star (manually annotated) source entry. View original record ↗ · CC BY 4.0

Additional molecular descriptorsNCBI PubChem · CID 3261 · retrieved 2026-09-27

PubCAS formats source data, connects references and computes explicitly labelled conversions. CAS cross-references are supplied by ChEBI; they do not constitute CAS verification or endorsement.

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