4-tert-butyl-5-methyl-2-phenyltriazole

C13H17N3 — CID 23529414

IUPAC4-tert-butyl-5-methyl-2-phenyltriazole
SMILESCc1nn(-c2ccccc2)nc1C(C)(C)C
InChIInChI=1S/C13H17N3/c1-10-12(13(2,3)4)15-16(14-10)11-8-6-5-7-9-11/h5-9H,1-4H3
InChIKeyRRVBTDZPHMXSOR-UHFFFAOYSA-N
MW215.30 g/mol
LogP2.87
Rot. Bonds1

About 4-tert-butyl-5-methyl-2-phenyltriazole

4-tert-butyl-5-methyl-2-phenyltriazole (PubChem CID 23529414) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is 4-tert-butyl-5-methyl-2-phenyltriazole.

Molecular Properties

Compound Name4-tert-butyl-5-methyl-2-phenyltriazole
PubChem CID23529414
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Name4-tert-butyl-5-methyl-2-phenyltriazole
SMILESCc1nn(-c2ccccc2)nc1C(C)(C)C
InChIInChI=1S/C13H17N3/c1-10-12(13(2,3)4)15-16(14-10)11-8-6-5-7-9-11/h5-9H,1-4H3
InChIKeyRRVBTDZPHMXSOR-UHFFFAOYSA-N
XLogP2.87
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-tert-butyl-5-methyl-2-phenyltriazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-methyl-2-phenyltriazole?
The IUPAC name of 4-tert-butyl-5-methyl-2-phenyltriazole (CID 23529414) is 4-tert-butyl-5-methyl-2-phenyltriazole.
What is the SMILES notation for 4-tert-butyl-5-methyl-2-phenyltriazole?
The canonical SMILES for 4-tert-butyl-5-methyl-2-phenyltriazole is Cc1nn(-c2ccccc2)nc1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-5-methyl-2-phenyltriazole?
The InChIKey is RRVBTDZPHMXSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3/c1-10-12(13(2,3)4)15-16(14-10)11-8-6-5-7-9-11/h5-9H,1-4H3.
What are the key properties of 4-tert-butyl-5-methyl-2-phenyltriazole?
4-tert-butyl-5-methyl-2-phenyltriazole has a molecular weight of 215.30 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-methyl-2-phenyltriazole is sourced from PubChem (CID 23529414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).