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

C16H16N3S+ — CID 4170040

IUPAC5-methyl-3-methylsulfanyl-1,4-diphenyl-1,2,4-triazol-4-ium
SMILESCSc1nn(-c2ccccc2)c(C)[n+]1-c1ccccc1
InChIInChI=1S/C16H16N3S/c1-13-18(14-9-5-3-6-10-14)16(20-2)17-19(13)15-11-7-4-8-12-15/h3-12H,1-2H3/q+1
InChIKeyLNVIUOFYRLPMIF-UHFFFAOYSA-N
MW282.39 g/mol
LogP3.18
Rot. Bonds3

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

5-methyl-3-methylsulfanyl-1,4-diphenyl-1,2,4-triazol-4-ium (PubChem CID 4170040) has the molecular formula C16H16N3S+ and a molecular weight of 282.39 g/mol. Its IUPAC name is 5-methyl-3-methylsulfanyl-1,4-diphenyl-1,2,4-triazol-4-ium.

Molecular Properties

Compound Name5-methyl-3-methylsulfanyl-1,4-diphenyl-1,2,4-triazol-4-ium
PubChem CID4170040
Molecular FormulaC16H16N3S+
Molecular Weight282.39 g/mol
Exact Mass282.11
IUPAC Name5-methyl-3-methylsulfanyl-1,4-diphenyl-1,2,4-triazol-4-ium
SMILESCSc1nn(-c2ccccc2)c(C)[n+]1-c1ccccc1
InChIInChI=1S/C16H16N3S/c1-13-18(14-9-5-3-6-10-14)16(20-2)17-19(13)15-11-7-4-8-12-15/h3-12H,1-2H3/q+1
InChIKeyLNVIUOFYRLPMIF-UHFFFAOYSA-N
XLogP3.18
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5-methyl-3-methylsulfanyl-1,4-diphenyl-1,2,4-triazol-4-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-methylsulfanyl-1,4-diphenyl-1,2,4-triazol-4-ium?
The IUPAC name of 5-methyl-3-methylsulfanyl-1,4-diphenyl-1,2,4-triazol-4-ium (CID 4170040) is 5-methyl-3-methylsulfanyl-1,4-diphenyl-1,2,4-triazol-4-ium.
What is the SMILES notation for 5-methyl-3-methylsulfanyl-1,4-diphenyl-1,2,4-triazol-4-ium?
The canonical SMILES for 5-methyl-3-methylsulfanyl-1,4-diphenyl-1,2,4-triazol-4-ium is CSc1nn(-c2ccccc2)c(C)[n+]1-c1ccccc1.
What is the InChIKey of 5-methyl-3-methylsulfanyl-1,4-diphenyl-1,2,4-triazol-4-ium?
The InChIKey is LNVIUOFYRLPMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N3S/c1-13-18(14-9-5-3-6-10-14)16(20-2)17-19(13)15-11-7-4-8-12-15/h3-12H,1-2H3/q+1.
What are the key properties of 5-methyl-3-methylsulfanyl-1,4-diphenyl-1,2,4-triazol-4-ium?
5-methyl-3-methylsulfanyl-1,4-diphenyl-1,2,4-triazol-4-ium has a molecular weight of 282.39 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-methylsulfanyl-1,4-diphenyl-1,2,4-triazol-4-ium is sourced from PubChem (CID 4170040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).