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

C16H31N3S — CID 18721247

IUPAC4-dodecyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate
SMILESCCCCCCCCCCCC[n+]1c([S-])nn(C)c1C
InChIInChI=1S/C16H31N3S/c1-4-5-6-7-8-9-10-11-12-13-14-19-15(2)18(3)17-16(19)20/h4-14H2,1-3H3
InChIKeyRBSLBPRGZILSIM-UHFFFAOYSA-N
MW297.51 g/mol
LogP3.84
Rot. Bonds11

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

4-dodecyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate (PubChem CID 18721247) has the molecular formula C16H31N3S and a molecular weight of 297.51 g/mol. Its IUPAC name is 4-dodecyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate.

Molecular Properties

Compound Name4-dodecyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate
PubChem CID18721247
Molecular FormulaC16H31N3S
Molecular Weight297.51 g/mol
Exact Mass297.22
IUPAC Name4-dodecyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate
SMILESCCCCCCCCCCCC[n+]1c([S-])nn(C)c1C
InChIInChI=1S/C16H31N3S/c1-4-5-6-7-8-9-10-11-12-13-14-19-15(2)18(3)17-16(19)20/h4-14H2,1-3H3
InChIKeyRBSLBPRGZILSIM-UHFFFAOYSA-N
XLogP3.84
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.51
LogP ≤ 53.84
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 4-dodecyl-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

Cyto11D5
CID 2743583
1-Methyl-4-octyl-5-(trifluoromethyl)-1,2,4-triazol-4-ium-3-thiolate
CID 18721226
4-Hexyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate
CID 58997916
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
1,5-Dimethyl-4-octyl-1,2,4-triazol-4-ium-3-thiolate
CID 18721219
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
4-Octadecyl-3-tridecyl-5-(2,4,4-trimethylpentan-2-yldisulfanyl)-1,2,4-triazole
CID 20382512
1-Cyclohexyl-3-(dodecan-2-yldisulfanyl)-5-propyl-1,2,4-triazole
CID 20382537
1-Decyl-5-hexyl-3-octylsulfanyl-1,2,4-triazole
CID 20382601
3-Heptadecyl-4-methyl-5-(octadecyldisulfanyl)-1,2,4-triazole
CID 20382617

Frequently Asked Questions

What is the IUPAC name of 4-dodecyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate?
The IUPAC name of 4-dodecyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate (CID 18721247) is 4-dodecyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate.
What is the SMILES notation for 4-dodecyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate?
The canonical SMILES for 4-dodecyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate is CCCCCCCCCCCC[n+]1c([S-])nn(C)c1C.
What is the InChIKey of 4-dodecyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate?
The InChIKey is RBSLBPRGZILSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3S/c1-4-5-6-7-8-9-10-11-12-13-14-19-15(2)18(3)17-16(19)20/h4-14H2,1-3H3.
What are the key properties of 4-dodecyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate?
4-dodecyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate has a molecular weight of 297.51 g/mol, XLogP of 3.84, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dodecyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate is sourced from PubChem (CID 18721247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).