4-butyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate

C8H15N3S — CID 14849505

IUPAC4-butyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate
SMILESCCCC[n+]1c([S-])nn(C)c1C
InChIInChI=1S/C8H15N3S/c1-4-5-6-11-7(2)10(3)9-8(11)12/h4-6H2,1-3H3
InChIKeyCNZBCDVTQWWVLY-UHFFFAOYSA-N
MW185.30 g/mol
LogP0.72
Rot. Bonds3

About 4-butyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate

4-butyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate (PubChem CID 14849505) has the molecular formula C8H15N3S and a molecular weight of 185.30 g/mol. Its IUPAC name is 4-butyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate.

Molecular Properties

Compound Name4-butyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate
PubChem CID14849505
Molecular FormulaC8H15N3S
Molecular Weight185.30 g/mol
Exact Mass185.10
IUPAC Name4-butyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate
SMILESCCCC[n+]1c([S-])nn(C)c1C
InChIInChI=1S/C8H15N3S/c1-4-5-6-11-7(2)10(3)9-8(11)12/h4-6H2,1-3H3
InChIKeyCNZBCDVTQWWVLY-UHFFFAOYSA-N
XLogP0.72
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.30
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze 4-butyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-4-propyl-4H-1,2,4-triazole
CID 53870217
1-(3-Fluoropropyl)-4,5-dimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium
CID 91186237
1-Methyl-4-octyl-5-(trifluoromethyl)-1,2,4-triazol-4-ium-3-thiolate
CID 18721226
4-Butyl-3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole
CID 21395419
4,5-Dimethyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-4-ium-3-thiolate
CID 58997903
1,4,5-Trimethyl-1,2,4-triazol-4-ium-3-thiolate
CID 13398471
1,5-Dimethyl-4-prop-2-enyl-1,2,4-triazol-4-ium-3-thiolate
CID 14495490
4-Ethyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate
CID 14849501
1,5-Dimethyl-4-propan-2-yl-1,2,4-triazol-4-ium-3-thiolate
CID 21917670
4-Hexyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate
CID 58997916
1-(3-Fluoropropyl)-3,5-dimethyl-1,2,4-triazole
CID 130636621
1-(2-Fluorobutyl)-3,5-dimethyl-1,2,4-triazole
CID 130703061

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate?
The IUPAC name of 4-butyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate (CID 14849505) is 4-butyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate.
What is the SMILES notation for 4-butyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate?
The canonical SMILES for 4-butyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate is CCCC[n+]1c([S-])nn(C)c1C.
What is the InChIKey of 4-butyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate?
The InChIKey is CNZBCDVTQWWVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3S/c1-4-5-6-11-7(2)10(3)9-8(11)12/h4-6H2,1-3H3.
What are the key properties of 4-butyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate?
4-butyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate has a molecular weight of 185.30 g/mol, XLogP of 0.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate is sourced from PubChem (CID 14849505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).