4-(5-methylhexan-2-yl)-3-phenyl-1H-1,2,4-triazole-5-thione

C15H21N3S — CID 63927545

IUPAC4-(5-methylhexan-2-yl)-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESCC(C)CCC(C)n1c(-c2ccccc2)n[nH]c1=S
InChIInChI=1S/C15H21N3S/c1-11(2)9-10-12(3)18-14(16-17-15(18)19)13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3,(H,17,19)
InChIKeyXAPVMCFIWAGLES-UHFFFAOYSA-N
MW275.42 g/mol
LogP4.60
Rot. Bonds5

About 4-(5-methylhexan-2-yl)-3-phenyl-1H-1,2,4-triazole-5-thione

4-(5-methylhexan-2-yl)-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 63927545) has the molecular formula C15H21N3S and a molecular weight of 275.42 g/mol. Its IUPAC name is 4-(5-methylhexan-2-yl)-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(5-methylhexan-2-yl)-3-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID63927545
Molecular FormulaC15H21N3S
Molecular Weight275.42 g/mol
Exact Mass275.15
IUPAC Name4-(5-methylhexan-2-yl)-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESCC(C)CCC(C)n1c(-c2ccccc2)n[nH]c1=S
InChIInChI=1S/C15H21N3S/c1-11(2)9-10-12(3)18-14(16-17-15(18)19)13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3,(H,17,19)
InChIKeyXAPVMCFIWAGLES-UHFFFAOYSA-N
XLogP4.60
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(5-methylhexan-2-yl)-3-phenyl-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-(5-methylhexan-2-yl)-3-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(5-methylhexan-2-yl)-3-phenyl-1H-1,2,4-triazole-5-thione (CID 63927545) is 4-(5-methylhexan-2-yl)-3-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(5-methylhexan-2-yl)-3-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(5-methylhexan-2-yl)-3-phenyl-1H-1,2,4-triazole-5-thione is CC(C)CCC(C)n1c(-c2ccccc2)n[nH]c1=S.
What is the InChIKey of 4-(5-methylhexan-2-yl)-3-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is XAPVMCFIWAGLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3S/c1-11(2)9-10-12(3)18-14(16-17-15(18)19)13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3,(H,17,19).
What are the key properties of 4-(5-methylhexan-2-yl)-3-phenyl-1H-1,2,4-triazole-5-thione?
4-(5-methylhexan-2-yl)-3-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 275.42 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methylhexan-2-yl)-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 63927545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).