5-(cyclopentylmethyl)-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole

C16H21N3S — CID 24649280

IUPAC5-(cyclopentylmethyl)-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESCc1ccccc1CSc1n[nH]c(CC2CCCC2)n1
InChIInChI=1S/C16H21N3S/c1-12-6-2-5-9-14(12)11-20-16-17-15(18-19-16)10-13-7-3-4-8-13/h2,5-6,9,13H,3-4,7-8,10-11H2,1H3,(H,17,18,19)
InChIKeyKZBDCHQOIHMUKV-UHFFFAOYSA-N
MW287.43 g/mol
LogP4.14
Rot. Bonds5

About 5-(cyclopentylmethyl)-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole

5-(cyclopentylmethyl)-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole (PubChem CID 24649280) has the molecular formula C16H21N3S and a molecular weight of 287.43 g/mol. Its IUPAC name is 5-(cyclopentylmethyl)-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(cyclopentylmethyl)-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole
PubChem CID24649280
Molecular FormulaC16H21N3S
Molecular Weight287.43 g/mol
Exact Mass287.15
IUPAC Name5-(cyclopentylmethyl)-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESCc1ccccc1CSc1n[nH]c(CC2CCCC2)n1
InChIInChI=1S/C16H21N3S/c1-12-6-2-5-9-14(12)11-20-16-17-15(18-19-16)10-13-7-3-4-8-13/h2,5-6,9,13H,3-4,7-8,10-11H2,1H3,(H,17,18,19)
InChIKeyKZBDCHQOIHMUKV-UHFFFAOYSA-N
XLogP4.14
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-(cyclopentylmethyl)-3-[(2-methylphenyl)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-(cyclopentylmethyl)-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-(cyclopentylmethyl)-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole (CID 24649280) is 5-(cyclopentylmethyl)-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-(cyclopentylmethyl)-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-(cyclopentylmethyl)-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole is Cc1ccccc1CSc1n[nH]c(CC2CCCC2)n1.
What is the InChIKey of 5-(cyclopentylmethyl)-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole?
The InChIKey is KZBDCHQOIHMUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3S/c1-12-6-2-5-9-14(12)11-20-16-17-15(18-19-16)10-13-7-3-4-8-13/h2,5-6,9,13H,3-4,7-8,10-11H2,1H3,(H,17,18,19).
What are the key properties of 5-(cyclopentylmethyl)-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole?
5-(cyclopentylmethyl)-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole has a molecular weight of 287.43 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopentylmethyl)-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 24649280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).