4-pentan-2-yl-2-phenyltriazole

C13H17N3 — CID 163429787

IUPAC4-pentan-2-yl-2-phenyltriazole
SMILESCCCC(C)c1cnn(-c2ccccc2)n1
InChIInChI=1S/C13H17N3/c1-3-7-11(2)13-10-14-16(15-13)12-8-5-4-6-9-12/h4-6,8-11H,3,7H2,1-2H3
InChIKeyAPMSPVNELSFUPP-UHFFFAOYSA-N
MW215.30 g/mol
LogP3.17
Rot. Bonds4

About 4-pentan-2-yl-2-phenyltriazole

4-pentan-2-yl-2-phenyltriazole (PubChem CID 163429787) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is 4-pentan-2-yl-2-phenyltriazole.

Molecular Properties

Compound Name4-pentan-2-yl-2-phenyltriazole
PubChem CID163429787
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Name4-pentan-2-yl-2-phenyltriazole
SMILESCCCC(C)c1cnn(-c2ccccc2)n1
InChIInChI=1S/C13H17N3/c1-3-7-11(2)13-10-14-16(15-13)12-8-5-4-6-9-12/h4-6,8-11H,3,7H2,1-2H3
InChIKeyAPMSPVNELSFUPP-UHFFFAOYSA-N
XLogP3.17
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-pentan-2-yl-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-pentan-2-yl-2-phenyltriazole?
The IUPAC name of 4-pentan-2-yl-2-phenyltriazole (CID 163429787) is 4-pentan-2-yl-2-phenyltriazole.
What is the SMILES notation for 4-pentan-2-yl-2-phenyltriazole?
The canonical SMILES for 4-pentan-2-yl-2-phenyltriazole is CCCC(C)c1cnn(-c2ccccc2)n1.
What is the InChIKey of 4-pentan-2-yl-2-phenyltriazole?
The InChIKey is APMSPVNELSFUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3/c1-3-7-11(2)13-10-14-16(15-13)12-8-5-4-6-9-12/h4-6,8-11H,3,7H2,1-2H3.
What are the key properties of 4-pentan-2-yl-2-phenyltriazole?
4-pentan-2-yl-2-phenyltriazole has a molecular weight of 215.30 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentan-2-yl-2-phenyltriazole is sourced from PubChem (CID 163429787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).