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

C12H23N3S — CID 18721219

IUPAC1,5-dimethyl-4-octyl-1,2,4-triazol-4-ium-3-thiolate
SMILESCCCCCCCC[n+]1c([S-])nn(C)c1C
InChIInChI=1S/C12H23N3S/c1-4-5-6-7-8-9-10-15-11(2)14(3)13-12(15)16/h4-10H2,1-3H3
InChIKeyAPVNBYXRZVJMEG-UHFFFAOYSA-N
MW241.40 g/mol
LogP2.28
Rot. Bonds7

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

1,5-dimethyl-4-octyl-1,2,4-triazol-4-ium-3-thiolate (PubChem CID 18721219) has the molecular formula C12H23N3S and a molecular weight of 241.40 g/mol. Its IUPAC name is 1,5-dimethyl-4-octyl-1,2,4-triazol-4-ium-3-thiolate.

Molecular Properties

Compound Name1,5-dimethyl-4-octyl-1,2,4-triazol-4-ium-3-thiolate
PubChem CID18721219
Molecular FormulaC12H23N3S
Molecular Weight241.40 g/mol
Exact Mass241.16
IUPAC Name1,5-dimethyl-4-octyl-1,2,4-triazol-4-ium-3-thiolate
SMILESCCCCCCCC[n+]1c([S-])nn(C)c1C
InChIInChI=1S/C12H23N3S/c1-4-5-6-7-8-9-10-15-11(2)14(3)13-12(15)16/h4-10H2,1-3H3
InChIKeyAPVNBYXRZVJMEG-UHFFFAOYSA-N
XLogP2.28
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,5-dimethyl-4-octyl-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

Cyto11D5
CID 2743583
6-(4-Ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)hexan-1-amine
CID 4788174
1-Methyl-4-octyl-5-(trifluoromethyl)-1,2,4-triazol-4-ium-3-thiolate
CID 18721226
4-Ethyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate
CID 14849501
4-Hexyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate
CID 58997916
1-Butyl-5-hexyl-1,2,4-triazole
CID 3709064
4-Butyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate
CID 14849505
4-Cyclohexyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate
CID 15410228
4-Dodecyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate
CID 18721247
1-Decyl-3,5-dimethyl-1,2,4-triazole
CID 19047643
1,4,5-Triethyl-1,2,4-triazol-4-ium-3-thiolate
CID 19375427
1-Decyl-5-hexyl-3-octylsulfanyl-1,2,4-triazole
CID 20382601

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-4-octyl-1,2,4-triazol-4-ium-3-thiolate?
The IUPAC name of 1,5-dimethyl-4-octyl-1,2,4-triazol-4-ium-3-thiolate (CID 18721219) is 1,5-dimethyl-4-octyl-1,2,4-triazol-4-ium-3-thiolate.
What is the SMILES notation for 1,5-dimethyl-4-octyl-1,2,4-triazol-4-ium-3-thiolate?
The canonical SMILES for 1,5-dimethyl-4-octyl-1,2,4-triazol-4-ium-3-thiolate is CCCCCCCC[n+]1c([S-])nn(C)c1C.
What is the InChIKey of 1,5-dimethyl-4-octyl-1,2,4-triazol-4-ium-3-thiolate?
The InChIKey is APVNBYXRZVJMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3S/c1-4-5-6-7-8-9-10-15-11(2)14(3)13-12(15)16/h4-10H2,1-3H3.
What are the key properties of 1,5-dimethyl-4-octyl-1,2,4-triazol-4-ium-3-thiolate?
1,5-dimethyl-4-octyl-1,2,4-triazol-4-ium-3-thiolate has a molecular weight of 241.40 g/mol, XLogP of 2.28, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-4-octyl-1,2,4-triazol-4-ium-3-thiolate is sourced from PubChem (CID 18721219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).