5-methyl-1-phenyl-4-propyl-1,2,4-triazol-4-ium-3-thiolate

C12H15N3S — CID 15765967

IUPAC5-methyl-1-phenyl-4-propyl-1,2,4-triazol-4-ium-3-thiolate
SMILESCCC[n+]1c([S-])nn(-c2ccccc2)c1C
InChIInChI=1S/C12H15N3S/c1-3-9-14-10(2)15(13-12(14)16)11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3
InChIKeyASRVOWXWJVVUTN-UHFFFAOYSA-N
MW233.34 g/mol
LogP1.78
Rot. Bonds3

About 5-methyl-1-phenyl-4-propyl-1,2,4-triazol-4-ium-3-thiolate

5-methyl-1-phenyl-4-propyl-1,2,4-triazol-4-ium-3-thiolate (PubChem CID 15765967) has the molecular formula C12H15N3S and a molecular weight of 233.34 g/mol. Its IUPAC name is 5-methyl-1-phenyl-4-propyl-1,2,4-triazol-4-ium-3-thiolate.

Molecular Properties

Compound Name5-methyl-1-phenyl-4-propyl-1,2,4-triazol-4-ium-3-thiolate
PubChem CID15765967
Molecular FormulaC12H15N3S
Molecular Weight233.34 g/mol
Exact Mass233.10
IUPAC Name5-methyl-1-phenyl-4-propyl-1,2,4-triazol-4-ium-3-thiolate
SMILESCCC[n+]1c([S-])nn(-c2ccccc2)c1C
InChIInChI=1S/C12H15N3S/c1-3-9-14-10(2)15(13-12(14)16)11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3
InChIKeyASRVOWXWJVVUTN-UHFFFAOYSA-N
XLogP1.78
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 51.78
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

ethyl 2-(3,5-dimethyl-1-phenyl-1,2,4-triazol-4-ium-4-yl)acetate
CID 23269832
4-methyl-1,5-diphenyl-1,2,4-triazol-4-ium-3-thiolate
CID 58997881
2,6-dimethyl-4-phenyl-1-propylpyridin-1-ium
CID 15193545
4-amino-5-ethyl-2-phenyl-1,2,4-triazol-3-one
CID 12867814
4-[3-(4-hydroxyphenyl)-1-phenyl-4-propylpyrazol-5-yl]phenol
CID 135494350
5-[butyl(methyl)amino]-3-methyl-1-phenylpyrazole-4-carboxylic acid
CID 28952087
2-phenyl-1-propyltriazol-1-ium chloride
CID 163986412
5-methyl-1,3,4-triphenylpyrazole
CID 1202580
4,5-dimethyl-1,3-diphenylpyrazole
CID 13258584
5-methyl-1-phenyl-3-(1-phenylpyrazol-3-yl)pyrazol-4-amine
CID 69227264
ethane;3-methyl-1-phenylpyrazole
CID 91357840
8-bromo-3-ethyl-2-phenyl-1-propylimidazo[1,2-a]pyridin-1-ium
CID 90873275

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-phenyl-4-propyl-1,2,4-triazol-4-ium-3-thiolate?
The IUPAC name of 5-methyl-1-phenyl-4-propyl-1,2,4-triazol-4-ium-3-thiolate (CID 15765967) is 5-methyl-1-phenyl-4-propyl-1,2,4-triazol-4-ium-3-thiolate.
What is the SMILES notation for 5-methyl-1-phenyl-4-propyl-1,2,4-triazol-4-ium-3-thiolate?
The canonical SMILES for 5-methyl-1-phenyl-4-propyl-1,2,4-triazol-4-ium-3-thiolate is CCC[n+]1c([S-])nn(-c2ccccc2)c1C.
What is the InChIKey of 5-methyl-1-phenyl-4-propyl-1,2,4-triazol-4-ium-3-thiolate?
The InChIKey is ASRVOWXWJVVUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S/c1-3-9-14-10(2)15(13-12(14)16)11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3.
What are the key properties of 5-methyl-1-phenyl-4-propyl-1,2,4-triazol-4-ium-3-thiolate?
5-methyl-1-phenyl-4-propyl-1,2,4-triazol-4-ium-3-thiolate has a molecular weight of 233.34 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-phenyl-4-propyl-1,2,4-triazol-4-ium-3-thiolate is sourced from PubChem (CID 15765967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).