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

C7H13N3S — CID 16637435

IUPAC3-butyl-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCCCCc1n[nH]c(=S)n1C
InChIInChI=1S/C7H13N3S/c1-3-4-5-6-8-9-7(11)10(6)2/h3-5H2,1-2H3,(H,9,11)
InChIKeyBRKSVQJOGRURDN-UHFFFAOYSA-N
MW171.27 g/mol
LogP1.82
Rot. Bonds3

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

3-butyl-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 16637435) has the molecular formula C7H13N3S and a molecular weight of 171.27 g/mol. Its IUPAC name is 3-butyl-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-butyl-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID16637435
Molecular FormulaC7H13N3S
Molecular Weight171.27 g/mol
Exact Mass171.08
IUPAC Name3-butyl-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCCCCc1n[nH]c(=S)n1C
InChIInChI=1S/C7H13N3S/c1-3-4-5-6-8-9-7(11)10(6)2/h3-5H2,1-2H3,(H,9,11)
InChIKeyBRKSVQJOGRURDN-UHFFFAOYSA-N
XLogP1.82
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.27
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-butyl-4-methyl-1H-1,2,4-triazole-5-thione (CID 16637435) is 3-butyl-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-butyl-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-butyl-4-methyl-1H-1,2,4-triazole-5-thione is CCCCc1n[nH]c(=S)n1C.
What is the InChIKey of 3-butyl-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is BRKSVQJOGRURDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3S/c1-3-4-5-6-8-9-7(11)10(6)2/h3-5H2,1-2H3,(H,9,11).
What are the key properties of 3-butyl-4-methyl-1H-1,2,4-triazole-5-thione?
3-butyl-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 171.27 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 16637435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).