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

C10H19N3S — CID 58997916

IUPAC4-hexyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate
SMILESCCCCCC[n+]1c([S-])nn(C)c1C
InChIInChI=1S/C10H19N3S/c1-4-5-6-7-8-13-9(2)12(3)11-10(13)14/h4-8H2,1-3H3
InChIKeyPKWRWYAQEAJBHP-UHFFFAOYSA-N
MW213.35 g/mol
LogP1.50
Rot. Bonds5

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

4-hexyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate (PubChem CID 58997916) has the molecular formula C10H19N3S and a molecular weight of 213.35 g/mol. Its IUPAC name is 4-hexyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate.

Molecular Properties

Compound Name4-hexyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate
PubChem CID58997916
Molecular FormulaC10H19N3S
Molecular Weight213.35 g/mol
Exact Mass213.13
IUPAC Name4-hexyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate
SMILESCCCCCC[n+]1c([S-])nn(C)c1C
InChIInChI=1S/C10H19N3S/c1-4-5-6-7-8-13-9(2)12(3)11-10(13)14/h4-8H2,1-3H3
InChIKeyPKWRWYAQEAJBHP-UHFFFAOYSA-N
XLogP1.50
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.35
LogP ≤ 51.50
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'}

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Related Compounds

Cyto11D5
CID 2743583
1-Methyl-4-octyl-5-(trifluoromethyl)-1,2,4-triazol-4-ium-3-thiolate
CID 18721226
1,4,5-Trimethyl-1,2,4-triazol-4-ium-3-thiolate
CID 13398471
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
1-Butyl-5-hexyl-1,2,4-triazole
CID 3709064
5-Ethyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-thiolate
CID 10749448
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
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

Frequently Asked Questions

What is the IUPAC name of 4-hexyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate?
The IUPAC name of 4-hexyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate (CID 58997916) is 4-hexyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate.
What is the SMILES notation for 4-hexyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate?
The canonical SMILES for 4-hexyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate is CCCCCC[n+]1c([S-])nn(C)c1C.
What is the InChIKey of 4-hexyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate?
The InChIKey is PKWRWYAQEAJBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3S/c1-4-5-6-7-8-13-9(2)12(3)11-10(13)14/h4-8H2,1-3H3.
What are the key properties of 4-hexyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate?
4-hexyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate has a molecular weight of 213.35 g/mol, XLogP of 1.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate is sourced from PubChem (CID 58997916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).