4-methyl-2-phenyltriazole

C9H9N3 — CID 12686648

IUPAC4-methyl-2-phenyltriazole
SMILESCc1cnn(-c2ccccc2)n1
InChIInChI=1S/C9H9N3/c1-8-7-10-12(11-8)9-5-3-2-4-6-9/h2-7H,1H3
InChIKeyCEASQVCZPCGKPJ-UHFFFAOYSA-N
MW159.19 g/mol
LogP1.58
Rot. Bonds1

About 4-methyl-2-phenyltriazole

4-methyl-2-phenyltriazole (PubChem CID 12686648) has the molecular formula C9H9N3 and a molecular weight of 159.19 g/mol. Its IUPAC name is 4-methyl-2-phenyltriazole.

Molecular Properties

Compound Name4-methyl-2-phenyltriazole
PubChem CID12686648
Molecular FormulaC9H9N3
Molecular Weight159.19 g/mol
Exact Mass159.08
IUPAC Name4-methyl-2-phenyltriazole
SMILESCc1cnn(-c2ccccc2)n1
InChIInChI=1S/C9H9N3/c1-8-7-10-12(11-8)9-5-3-2-4-6-9/h2-7H,1H3
InChIKeyCEASQVCZPCGKPJ-UHFFFAOYSA-N
XLogP1.58
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-phenyltriazole?
The IUPAC name of 4-methyl-2-phenyltriazole (CID 12686648) is 4-methyl-2-phenyltriazole.
What is the SMILES notation for 4-methyl-2-phenyltriazole?
The canonical SMILES for 4-methyl-2-phenyltriazole is Cc1cnn(-c2ccccc2)n1.
What is the InChIKey of 4-methyl-2-phenyltriazole?
The InChIKey is CEASQVCZPCGKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3/c1-8-7-10-12(11-8)9-5-3-2-4-6-9/h2-7H,1H3.
What are the key properties of 4-methyl-2-phenyltriazole?
4-methyl-2-phenyltriazole has a molecular weight of 159.19 g/mol, XLogP of 1.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-phenyltriazole is sourced from PubChem (CID 12686648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).