5-cyclopentyl-3-[(4-phenylphenyl)methylsulfanyl]-1H-1,2,4-triazole

C20H21N3S — CID 16604586

IUPAC5-cyclopentyl-3-[(4-phenylphenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESc1ccc(-c2ccc(CSc3n[nH]c(C4CCCC4)n3)cc2)cc1
InChIInChI=1S/C20H21N3S/c1-2-6-16(7-3-1)17-12-10-15(11-13-17)14-24-20-21-19(22-23-20)18-8-4-5-9-18/h1-3,6-7,10-13,18H,4-5,8-9,14H2,(H,21,22,23)
InChIKeyJGJBGBLEAFEIOO-UHFFFAOYSA-N
MW335.48 g/mol
LogP5.42
Rot. Bonds5

About 5-cyclopentyl-3-[(4-phenylphenyl)methylsulfanyl]-1H-1,2,4-triazole

5-cyclopentyl-3-[(4-phenylphenyl)methylsulfanyl]-1H-1,2,4-triazole (PubChem CID 16604586) has the molecular formula C20H21N3S and a molecular weight of 335.48 g/mol. Its IUPAC name is 5-cyclopentyl-3-[(4-phenylphenyl)methylsulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-cyclopentyl-3-[(4-phenylphenyl)methylsulfanyl]-1H-1,2,4-triazole
PubChem CID16604586
Molecular FormulaC20H21N3S
Molecular Weight335.48 g/mol
Exact Mass335.15
IUPAC Name5-cyclopentyl-3-[(4-phenylphenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESc1ccc(-c2ccc(CSc3n[nH]c(C4CCCC4)n3)cc2)cc1
InChIInChI=1S/C20H21N3S/c1-2-6-16(7-3-1)17-12-10-15(11-13-17)14-24-20-21-19(22-23-20)18-8-4-5-9-18/h1-3,6-7,10-13,18H,4-5,8-9,14H2,(H,21,22,23)
InChIKeyJGJBGBLEAFEIOO-UHFFFAOYSA-N
XLogP5.42
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.48
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-cyclopentyl-3-[(4-phenylphenyl)methylsulfanyl]-1H-1,2,4-triazole 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 5-cyclopentyl-3-[(4-phenylphenyl)methylsulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-cyclopentyl-3-[(4-phenylphenyl)methylsulfanyl]-1H-1,2,4-triazole (CID 16604586) is 5-cyclopentyl-3-[(4-phenylphenyl)methylsulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-cyclopentyl-3-[(4-phenylphenyl)methylsulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-cyclopentyl-3-[(4-phenylphenyl)methylsulfanyl]-1H-1,2,4-triazole is c1ccc(-c2ccc(CSc3n[nH]c(C4CCCC4)n3)cc2)cc1.
What is the InChIKey of 5-cyclopentyl-3-[(4-phenylphenyl)methylsulfanyl]-1H-1,2,4-triazole?
The InChIKey is JGJBGBLEAFEIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3S/c1-2-6-16(7-3-1)17-12-10-15(11-13-17)14-24-20-21-19(22-23-20)18-8-4-5-9-18/h1-3,6-7,10-13,18H,4-5,8-9,14H2,(H,21,22,23).
What are the key properties of 5-cyclopentyl-3-[(4-phenylphenyl)methylsulfanyl]-1H-1,2,4-triazole?
5-cyclopentyl-3-[(4-phenylphenyl)methylsulfanyl]-1H-1,2,4-triazole has a molecular weight of 335.48 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopentyl-3-[(4-phenylphenyl)methylsulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 16604586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).