1-methyl-4-phenyltriazole

C9H9N3 — CID 11309663

IUPAC1-methyl-4-phenyltriazole
SMILESCn1cc(-c2ccccc2)nn1
InChIInChI=1S/C9H9N3/c1-12-7-9(10-11-12)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyZJWONPGJSDXZFF-UHFFFAOYSA-N
MW159.19 g/mol
LogP1.48
Rot. Bonds1

About 1-methyl-4-phenyltriazole

1-methyl-4-phenyltriazole (PubChem CID 11309663) has the molecular formula C9H9N3 and a molecular weight of 159.19 g/mol. Its IUPAC name is 1-methyl-4-phenyltriazole.

Molecular Properties

Compound Name1-methyl-4-phenyltriazole
PubChem CID11309663
Molecular FormulaC9H9N3
Molecular Weight159.19 g/mol
Exact Mass159.08
IUPAC Name1-methyl-4-phenyltriazole
SMILESCn1cc(-c2ccccc2)nn1
InChIInChI=1S/C9H9N3/c1-12-7-9(10-11-12)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyZJWONPGJSDXZFF-UHFFFAOYSA-N
XLogP1.48
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 ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-phenyltriazole?
The IUPAC name of 1-methyl-4-phenyltriazole (CID 11309663) is 1-methyl-4-phenyltriazole.
What is the SMILES notation for 1-methyl-4-phenyltriazole?
The canonical SMILES for 1-methyl-4-phenyltriazole is Cn1cc(-c2ccccc2)nn1.
What is the InChIKey of 1-methyl-4-phenyltriazole?
The InChIKey is ZJWONPGJSDXZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3/c1-12-7-9(10-11-12)8-5-3-2-4-6-8/h2-7H,1H3.
What are the key properties of 1-methyl-4-phenyltriazole?
1-methyl-4-phenyltriazole has a molecular weight of 159.19 g/mol, XLogP of 1.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-phenyltriazole is sourced from PubChem (CID 11309663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).