3-methyl-3aH-benzotriazole

C₇H₇N₃ — CID 152749361

About 3-methyl-3aH-benzotriazole

3-methyl-3aH-benzotriazole (PubChem CID 152749361) has the molecular formula C₇H₇N₃ and a molecular weight of 133.15 g/mol. Its IUPAC name is 3-methyl-3aH-benzotriazole.

Molecular Properties

• Compound Name: 3-methyl-3aH-benzotriazole
• PubChem CID: 152749361
• Molecular Formula: C₇H₇N₃
• Molecular Weight: 133.15 g/mol
• Exact Mass: 133.06
• IUPAC Name: 3-methyl-3aH-benzotriazole
• SMILES: CN1N=NC2=CC=C=CC21
• InChI: InChI=1S/C7H7N3/c1-10-7-5-3-2-4-6(7)8-9-10/h2,4-5,7H,1H3
• InChIKey: CKQYFKLZMPCYJH-UHFFFAOYSA-N
• XLogP: 1.28
• TPSA: 27.96 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 10
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	133.15
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3aH-benzotriazole?

The IUPAC name of 3-methyl-3aH-benzotriazole (CID 152749361) is 3-methyl-3aH-benzotriazole.

What is the SMILES notation for 3-methyl-3aH-benzotriazole?

The canonical SMILES for 3-methyl-3aH-benzotriazole is CN1N=NC2=CC=C=CC21.

What is the InChIKey of 3-methyl-3aH-benzotriazole?

The InChIKey is CKQYFKLZMPCYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3/c1-10-7-5-3-2-4-6(7)8-9-10/h2,4-5,7H,1H3.

What are the key properties of 3-methyl-3aH-benzotriazole?

3-methyl-3aH-benzotriazole has a molecular weight of 133.15 g/mol, XLogP of 1.28, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-3aH-benzotriazole is sourced from PubChem (CID 152749361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 152749361 — identifiers, structure, computed properties (public domain)

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