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

C15H14N3S+ — CID 2824843

IUPAC3-methylsulfanyl-1,4-diphenyl-1,2,4-triazol-4-ium
SMILESCSc1nn(-c2ccccc2)c[n+]1-c1ccccc1
InChIInChI=1S/C15H14N3S/c1-19-15-16-18(14-10-6-3-7-11-14)12-17(15)13-8-4-2-5-9-13/h2-12H,1H3/q+1
InChIKeyIJEQLXUGIGTAHW-UHFFFAOYSA-N
MW268.37 g/mol
LogP2.87
Rot. Bonds3

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

3-methylsulfanyl-1,4-diphenyl-1,2,4-triazol-4-ium (PubChem CID 2824843) has the molecular formula C15H14N3S+ and a molecular weight of 268.37 g/mol. Its IUPAC name is 3-methylsulfanyl-1,4-diphenyl-1,2,4-triazol-4-ium.

Molecular Properties

Compound Name3-methylsulfanyl-1,4-diphenyl-1,2,4-triazol-4-ium
PubChem CID2824843
Molecular FormulaC15H14N3S+
Molecular Weight268.37 g/mol
Exact Mass268.09
IUPAC Name3-methylsulfanyl-1,4-diphenyl-1,2,4-triazol-4-ium
SMILESCSc1nn(-c2ccccc2)c[n+]1-c1ccccc1
InChIInChI=1S/C15H14N3S/c1-19-15-16-18(14-10-6-3-7-11-14)12-17(15)13-8-4-2-5-9-13/h2-12H,1H3/q+1
InChIKeyIJEQLXUGIGTAHW-UHFFFAOYSA-N
XLogP2.87
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.37
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-1H-1,2,4-triazole
CID 83432
5-Methyl-3-(methylthio)-1,4-diphenyl-1H-1,2,4-triazolium iodide
CID 12217212
3-[(4-Methylphenyl)methylsulfanyl]-1-phenyl-1,2,4-triazole
CID 1778842
4-Phenyl-4H-1,2,4-triazole
CID 85340
4-(1,2,4-Triazol-1-yl)aniline
CID 735826
N-methyl-N-phenyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2408253
4-phenyl-4H-1,2,4-triazol-3-amine
CID 12949094
Cambridge id 5144174
CID 1069049
1-phenyl-1H-3,4'-bi-1,2,4-triazol-5-amine
CID 802375
3-Benzylsulfanyl-1-phenyl-1,2,4-triazole
CID 772049
3-(methylsulfanyl)-4-phenyl-4H-1,2,4-triazole
CID 2817786
4H-1,2,4-Triazolium, 1-phenyl-4-(phenylamino)-, chloride (1:1)
CID 200435

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-1,4-diphenyl-1,2,4-triazol-4-ium?
The IUPAC name of 3-methylsulfanyl-1,4-diphenyl-1,2,4-triazol-4-ium (CID 2824843) is 3-methylsulfanyl-1,4-diphenyl-1,2,4-triazol-4-ium.
What is the SMILES notation for 3-methylsulfanyl-1,4-diphenyl-1,2,4-triazol-4-ium?
The canonical SMILES for 3-methylsulfanyl-1,4-diphenyl-1,2,4-triazol-4-ium is CSc1nn(-c2ccccc2)c[n+]1-c1ccccc1.
What is the InChIKey of 3-methylsulfanyl-1,4-diphenyl-1,2,4-triazol-4-ium?
The InChIKey is IJEQLXUGIGTAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N3S/c1-19-15-16-18(14-10-6-3-7-11-14)12-17(15)13-8-4-2-5-9-13/h2-12H,1H3/q+1.
What are the key properties of 3-methylsulfanyl-1,4-diphenyl-1,2,4-triazol-4-ium?
3-methylsulfanyl-1,4-diphenyl-1,2,4-triazol-4-ium has a molecular weight of 268.37 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-1,4-diphenyl-1,2,4-triazol-4-ium is sourced from PubChem (CID 2824843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).