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

C9H9N3S — CID 14093786

IUPAC4-methyl-1-phenyl-1,2,4-triazol-4-ium-3-thiolate
SMILESC[n+]1cn(-c2ccccc2)nc1[S-]
InChIInChI=1S/C9H9N3S/c1-11-7-12(10-9(11)13)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyOPTHAWDVOCKVNN-UHFFFAOYSA-N
MW191.26 g/mol
LogP0.60
Rot. Bonds1

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

4-methyl-1-phenyl-1,2,4-triazol-4-ium-3-thiolate (PubChem CID 14093786) has the molecular formula C9H9N3S and a molecular weight of 191.26 g/mol. Its IUPAC name is 4-methyl-1-phenyl-1,2,4-triazol-4-ium-3-thiolate.

Molecular Properties

Compound Name4-methyl-1-phenyl-1,2,4-triazol-4-ium-3-thiolate
PubChem CID14093786
Molecular FormulaC9H9N3S
Molecular Weight191.26 g/mol
Exact Mass191.05
IUPAC Name4-methyl-1-phenyl-1,2,4-triazol-4-ium-3-thiolate
SMILESC[n+]1cn(-c2ccccc2)nc1[S-]
InChIInChI=1S/C9H9N3S/c1-11-7-12(10-9(11)13)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyOPTHAWDVOCKVNN-UHFFFAOYSA-N
XLogP0.60
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.26
LogP ≤ 50.60
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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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-phenyl-1,2,4-triazol-4-ium-3-thiolate?
The IUPAC name of 4-methyl-1-phenyl-1,2,4-triazol-4-ium-3-thiolate (CID 14093786) is 4-methyl-1-phenyl-1,2,4-triazol-4-ium-3-thiolate.
What is the SMILES notation for 4-methyl-1-phenyl-1,2,4-triazol-4-ium-3-thiolate?
The canonical SMILES for 4-methyl-1-phenyl-1,2,4-triazol-4-ium-3-thiolate is C[n+]1cn(-c2ccccc2)nc1[S-].
What is the InChIKey of 4-methyl-1-phenyl-1,2,4-triazol-4-ium-3-thiolate?
The InChIKey is OPTHAWDVOCKVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3S/c1-11-7-12(10-9(11)13)8-5-3-2-4-6-8/h2-7H,1H3.
What are the key properties of 4-methyl-1-phenyl-1,2,4-triazol-4-ium-3-thiolate?
4-methyl-1-phenyl-1,2,4-triazol-4-ium-3-thiolate has a molecular weight of 191.26 g/mol, XLogP of 0.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-phenyl-1,2,4-triazol-4-ium-3-thiolate is sourced from PubChem (CID 14093786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).