4-(2-methylpropyl)-3-[1-(2-methylpropyl)cyclopentyl]-1H-1,2,4-triazole-5-thione

C15H27N3S — CID 115390958

IUPAC4-(2-methylpropyl)-3-[1-(2-methylpropyl)cyclopentyl]-1H-1,2,4-triazole-5-thione
SMILESCC(C)Cn1c(C2(CC(C)C)CCCC2)n[nH]c1=S
InChIInChI=1S/C15H27N3S/c1-11(2)9-15(7-5-6-8-15)13-16-17-14(19)18(13)10-12(3)4/h11-12H,5-10H2,1-4H3,(H,17,19)
InChIKeyHTXRFKYMJMSVKY-UHFFFAOYSA-N
MW281.47 g/mol
LogP4.45
Rot. Bonds5

About 4-(2-methylpropyl)-3-[1-(2-methylpropyl)cyclopentyl]-1H-1,2,4-triazole-5-thione

4-(2-methylpropyl)-3-[1-(2-methylpropyl)cyclopentyl]-1H-1,2,4-triazole-5-thione (PubChem CID 115390958) has the molecular formula C15H27N3S and a molecular weight of 281.47 g/mol. Its IUPAC name is 4-(2-methylpropyl)-3-[1-(2-methylpropyl)cyclopentyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-methylpropyl)-3-[1-(2-methylpropyl)cyclopentyl]-1H-1,2,4-triazole-5-thione
PubChem CID115390958
Molecular FormulaC15H27N3S
Molecular Weight281.47 g/mol
Exact Mass281.19
IUPAC Name4-(2-methylpropyl)-3-[1-(2-methylpropyl)cyclopentyl]-1H-1,2,4-triazole-5-thione
SMILESCC(C)Cn1c(C2(CC(C)C)CCCC2)n[nH]c1=S
InChIInChI=1S/C15H27N3S/c1-11(2)9-15(7-5-6-8-15)13-16-17-14(19)18(13)10-12(3)4/h11-12H,5-10H2,1-4H3,(H,17,19)
InChIKeyHTXRFKYMJMSVKY-UHFFFAOYSA-N
XLogP4.45
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.47
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-(2-methylpropyl)-3-[1-(2-methylpropyl)cyclopentyl]-1H-1,2,4-triazole-5-thione 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-(2-methylpropyl)-3-[1-(2-methylpropyl)cyclopentyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-methylpropyl)-3-[1-(2-methylpropyl)cyclopentyl]-1H-1,2,4-triazole-5-thione (CID 115390958) is 4-(2-methylpropyl)-3-[1-(2-methylpropyl)cyclopentyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-methylpropyl)-3-[1-(2-methylpropyl)cyclopentyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-methylpropyl)-3-[1-(2-methylpropyl)cyclopentyl]-1H-1,2,4-triazole-5-thione is CC(C)Cn1c(C2(CC(C)C)CCCC2)n[nH]c1=S.
What is the InChIKey of 4-(2-methylpropyl)-3-[1-(2-methylpropyl)cyclopentyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is HTXRFKYMJMSVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3S/c1-11(2)9-15(7-5-6-8-15)13-16-17-14(19)18(13)10-12(3)4/h11-12H,5-10H2,1-4H3,(H,17,19).
What are the key properties of 4-(2-methylpropyl)-3-[1-(2-methylpropyl)cyclopentyl]-1H-1,2,4-triazole-5-thione?
4-(2-methylpropyl)-3-[1-(2-methylpropyl)cyclopentyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 281.47 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-3-[1-(2-methylpropyl)cyclopentyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115390958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).