1,4,5-triethyl-1,2,4-triazol-4-ium-3-thiolate

C8H15N3S — CID 19375427

IUPAC1,4,5-triethyl-1,2,4-triazol-4-ium-3-thiolate
SMILESCCc1n(CC)nc([S-])[n+]1CC
InChIInChI=1S/C8H15N3S/c1-4-7-10(5-2)8(12)9-11(7)6-3/h4-6H2,1-3H3
InChIKeySOHUVRKFDGRJIV-UHFFFAOYSA-N
MW185.30 g/mol
LogP0.68
Rot. Bonds3

About 1,4,5-triethyl-1,2,4-triazol-4-ium-3-thiolate

1,4,5-triethyl-1,2,4-triazol-4-ium-3-thiolate (PubChem CID 19375427) has the molecular formula C8H15N3S and a molecular weight of 185.30 g/mol. Its IUPAC name is 1,4,5-triethyl-1,2,4-triazol-4-ium-3-thiolate.

Molecular Properties

Compound Name1,4,5-triethyl-1,2,4-triazol-4-ium-3-thiolate
PubChem CID19375427
Molecular FormulaC8H15N3S
Molecular Weight185.30 g/mol
Exact Mass185.10
IUPAC Name1,4,5-triethyl-1,2,4-triazol-4-ium-3-thiolate
SMILESCCc1n(CC)nc([S-])[n+]1CC
InChIInChI=1S/C8H15N3S/c1-4-7-10(5-2)8(12)9-11(7)6-3/h4-6H2,1-3H3
InChIKeySOHUVRKFDGRJIV-UHFFFAOYSA-N
XLogP0.68
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 ≤ 50.68
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'}

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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
1,3-Dimethyl-5-propan-2-yl-1,2,4-triazole
CID 18338551
3,4-Dimethyl-5-propan-2-yl-1,2,4-triazole
CID 20597165
4,5-Dimethyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-4-ium-3-thiolate
CID 58997903
3-Ethyl-4-propyl-5-(trifluoromethyl)-1,2,4-triazole
CID 89734320
3-(2-Fluoroethyl)-4,5-dimethyl-1,2,4-triazole
CID 117905812
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

Frequently Asked Questions

What is the IUPAC name of 1,4,5-triethyl-1,2,4-triazol-4-ium-3-thiolate?
The IUPAC name of 1,4,5-triethyl-1,2,4-triazol-4-ium-3-thiolate (CID 19375427) is 1,4,5-triethyl-1,2,4-triazol-4-ium-3-thiolate.
What is the SMILES notation for 1,4,5-triethyl-1,2,4-triazol-4-ium-3-thiolate?
The canonical SMILES for 1,4,5-triethyl-1,2,4-triazol-4-ium-3-thiolate is CCc1n(CC)nc([S-])[n+]1CC.
What is the InChIKey of 1,4,5-triethyl-1,2,4-triazol-4-ium-3-thiolate?
The InChIKey is SOHUVRKFDGRJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3S/c1-4-7-10(5-2)8(12)9-11(7)6-3/h4-6H2,1-3H3.
What are the key properties of 1,4,5-triethyl-1,2,4-triazol-4-ium-3-thiolate?
1,4,5-triethyl-1,2,4-triazol-4-ium-3-thiolate has a molecular weight of 185.30 g/mol, XLogP of 0.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5-triethyl-1,2,4-triazol-4-ium-3-thiolate is sourced from PubChem (CID 19375427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).