4-butyl-3-heptyl-1H-1,2,4-triazole-5-thione

C13H25N3S — CID 18780440

IUPAC4-butyl-3-heptyl-1H-1,2,4-triazole-5-thione
SMILESCCCCCCCc1n[nH]c(=S)n1CCCC
InChIInChI=1S/C13H25N3S/c1-3-5-7-8-9-10-12-14-15-13(17)16(12)11-6-4-2/h3-11H2,1-2H3,(H,15,17)
InChIKeyZFAQUXAWUHEJPT-UHFFFAOYSA-N
MW255.43 g/mol
LogP4.25
Rot. Bonds9

About 4-butyl-3-heptyl-1H-1,2,4-triazole-5-thione

4-butyl-3-heptyl-1H-1,2,4-triazole-5-thione (PubChem CID 18780440) has the molecular formula C13H25N3S and a molecular weight of 255.43 g/mol. Its IUPAC name is 4-butyl-3-heptyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-butyl-3-heptyl-1H-1,2,4-triazole-5-thione
PubChem CID18780440
Molecular FormulaC13H25N3S
Molecular Weight255.43 g/mol
Exact Mass255.18
IUPAC Name4-butyl-3-heptyl-1H-1,2,4-triazole-5-thione
SMILESCCCCCCCc1n[nH]c(=S)n1CCCC
InChIInChI=1S/C13H25N3S/c1-3-5-7-8-9-10-12-14-15-13(17)16(12)11-6-4-2/h3-11H2,1-2H3,(H,15,17)
InChIKeyZFAQUXAWUHEJPT-UHFFFAOYSA-N
XLogP4.25
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.43
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-heptyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-butyl-3-heptyl-1H-1,2,4-triazole-5-thione (CID 18780440) is 4-butyl-3-heptyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-butyl-3-heptyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-butyl-3-heptyl-1H-1,2,4-triazole-5-thione is CCCCCCCc1n[nH]c(=S)n1CCCC.
What is the InChIKey of 4-butyl-3-heptyl-1H-1,2,4-triazole-5-thione?
The InChIKey is ZFAQUXAWUHEJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3S/c1-3-5-7-8-9-10-12-14-15-13(17)16(12)11-6-4-2/h3-11H2,1-2H3,(H,15,17).
What are the key properties of 4-butyl-3-heptyl-1H-1,2,4-triazole-5-thione?
4-butyl-3-heptyl-1H-1,2,4-triazole-5-thione has a molecular weight of 255.43 g/mol, XLogP of 4.25, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-heptyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 18780440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).