4-butyl-3-decylsulfanyl-1,2,4-triazole

C16H31N3S — CID 12888445

IUPAC4-butyl-3-decylsulfanyl-1,2,4-triazole
SMILESCCCCCCCCCCSc1nncn1CCCC
InChIInChI=1S/C16H31N3S/c1-3-5-7-8-9-10-11-12-14-20-16-18-17-15-19(16)13-6-4-2/h15H,3-14H2,1-2H3
InChIKeyQNIRXPXYGQAQRH-UHFFFAOYSA-N
MW297.51 g/mol
LogP5.31
Rot. Bonds13

About 4-butyl-3-decylsulfanyl-1,2,4-triazole

4-butyl-3-decylsulfanyl-1,2,4-triazole (PubChem CID 12888445) has the molecular formula C16H31N3S and a molecular weight of 297.51 g/mol. Its IUPAC name is 4-butyl-3-decylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name4-butyl-3-decylsulfanyl-1,2,4-triazole
PubChem CID12888445
Molecular FormulaC16H31N3S
Molecular Weight297.51 g/mol
Exact Mass297.22
IUPAC Name4-butyl-3-decylsulfanyl-1,2,4-triazole
SMILESCCCCCCCCCCSc1nncn1CCCC
InChIInChI=1S/C16H31N3S/c1-3-5-7-8-9-10-11-12-14-20-16-18-17-15-19(16)13-6-4-2/h15H,3-14H2,1-2H3
InChIKeyQNIRXPXYGQAQRH-UHFFFAOYSA-N
XLogP5.31
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.51
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-butyl-3-decylsulfanyl-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 4-butyl-3-decylsulfanyl-1,2,4-triazole?
The IUPAC name of 4-butyl-3-decylsulfanyl-1,2,4-triazole (CID 12888445) is 4-butyl-3-decylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 4-butyl-3-decylsulfanyl-1,2,4-triazole?
The canonical SMILES for 4-butyl-3-decylsulfanyl-1,2,4-triazole is CCCCCCCCCCSc1nncn1CCCC.
What is the InChIKey of 4-butyl-3-decylsulfanyl-1,2,4-triazole?
The InChIKey is QNIRXPXYGQAQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3S/c1-3-5-7-8-9-10-11-12-14-20-16-18-17-15-19(16)13-6-4-2/h15H,3-14H2,1-2H3.
What are the key properties of 4-butyl-3-decylsulfanyl-1,2,4-triazole?
4-butyl-3-decylsulfanyl-1,2,4-triazole has a molecular weight of 297.51 g/mol, XLogP of 5.31, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-decylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 12888445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).