Alprazolam

C₁₇H₁₃ClN₄ — CID 2118

About Alprazolam

Alprazolam (PubChem CID 2118) has the molecular formula C₁₇H₁₃ClN₄ and a molecular weight of 308.77 g/mol. Its IUPAC name is 8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

• Compound Name: Alprazolam
• PubChem CID: 2118
• Molecular Formula: C₁₇H₁₃ClN₄
• Molecular Weight: 308.77 g/mol
• Exact Mass: 308.08
• IUPAC Name: 8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
• SMILES: Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2
• InChI: InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3
• InChIKey: VREFGVBLTWBCJP-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 43.07 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	308.77
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of Alprazolam?

The IUPAC name of Alprazolam (CID 2118) is 8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

What is the SMILES notation for Alprazolam?

The canonical SMILES for Alprazolam is Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2.

What is the InChIKey of Alprazolam?

The InChIKey is VREFGVBLTWBCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3.

What are the key properties of Alprazolam?

Alprazolam has a molecular weight of 308.77 g/mol, XLogP of 3.58, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Alprazolam is sourced from PubChem (CID 2118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 2118 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 136 — approved-drug record (CC BY-SA 4.0)

How this page is built: methodology · editorial policy & corrections.