4-methyl-1,5-diphenyl-1,2,4-triazol-4-ium-3-thiolate

C15H13N3S — CID 58997881

IUPAC4-methyl-1,5-diphenyl-1,2,4-triazol-4-ium-3-thiolate
SMILESC[n+]1c([S-])nn(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C15H13N3S/c1-17-14(12-8-4-2-5-9-12)18(16-15(17)19)13-10-6-3-7-11-13/h2-11H,1H3
InChIKeyNGGVRDYXVVDPTO-UHFFFAOYSA-N
MW267.36 g/mol
LogP2.27
Rot. Bonds2

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

4-methyl-1,5-diphenyl-1,2,4-triazol-4-ium-3-thiolate (PubChem CID 58997881) has the molecular formula C15H13N3S and a molecular weight of 267.36 g/mol. Its IUPAC name is 4-methyl-1,5-diphenyl-1,2,4-triazol-4-ium-3-thiolate.

Molecular Properties

Compound Name4-methyl-1,5-diphenyl-1,2,4-triazol-4-ium-3-thiolate
PubChem CID58997881
Molecular FormulaC15H13N3S
Molecular Weight267.36 g/mol
Exact Mass267.08
IUPAC Name4-methyl-1,5-diphenyl-1,2,4-triazol-4-ium-3-thiolate
SMILESC[n+]1c([S-])nn(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C15H13N3S/c1-17-14(12-8-4-2-5-9-12)18(16-15(17)19)13-10-6-3-7-11-13/h2-11H,1H3
InChIKeyNGGVRDYXVVDPTO-UHFFFAOYSA-N
XLogP2.27
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.36
LogP ≤ 52.27
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'}

Analyze 4-methyl-1,5-diphenyl-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

N,4-dimethyl-1,5-diphenyl-1,2,4-triazol-4-ium-3-carboxamide;trifluoromethanesulfonate
CID 44887853
5-methyl-1-phenyl-4-propyl-1,2,4-triazol-4-ium-3-thiolate
CID 15765967
5-methyl-1,3,4-triphenylpyrazole
CID 1202580
1-methyl-2,3-diphenylimidazol-1-ium-4-amine chloride
CID 135052369
CID 123837529
CID 123837529
4,5-dimethyl-1,3-diphenylpyrazole
CID 13258584
3-methylsulfanyl-1,4,5-triphenylpyrazole
CID 11551885
4-(4-methylphenyl)-3-[[4-(4-methylphenyl)-1,5-diphenyl-1,2,4-triazol-4-ium-3-yl]methyl]-1,5-diphenyl-1,2,4-triazol-4-ium;perchloric acid
CID 126959207
ethyl 3-imino-2-(1,4,5-triphenyl-1,2,4-triazol-4-ium-3-yl)prop-2-enoate
CID 135623024
4-methyl-1,3-diphenylpyrazol-5-amine
CID 43336769
5-chloro-4-methyl-1,3-diphenylpyrazole
CID 104847504
1,3,5-triphenylpyrazole
CID 626614

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1,5-diphenyl-1,2,4-triazol-4-ium-3-thiolate?
The IUPAC name of 4-methyl-1,5-diphenyl-1,2,4-triazol-4-ium-3-thiolate (CID 58997881) is 4-methyl-1,5-diphenyl-1,2,4-triazol-4-ium-3-thiolate.
What is the SMILES notation for 4-methyl-1,5-diphenyl-1,2,4-triazol-4-ium-3-thiolate?
The canonical SMILES for 4-methyl-1,5-diphenyl-1,2,4-triazol-4-ium-3-thiolate is C[n+]1c([S-])nn(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 4-methyl-1,5-diphenyl-1,2,4-triazol-4-ium-3-thiolate?
The InChIKey is NGGVRDYXVVDPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3S/c1-17-14(12-8-4-2-5-9-12)18(16-15(17)19)13-10-6-3-7-11-13/h2-11H,1H3.
What are the key properties of 4-methyl-1,5-diphenyl-1,2,4-triazol-4-ium-3-thiolate?
4-methyl-1,5-diphenyl-1,2,4-triazol-4-ium-3-thiolate has a molecular weight of 267.36 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1,5-diphenyl-1,2,4-triazol-4-ium-3-thiolate is sourced from PubChem (CID 58997881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).