3-methylsulfanyl-1,5-diphenyl-1,2,4-triazole

C15H13N3S — CID 622451

IUPAC3-methylsulfanyl-1,5-diphenyl-1,2,4-triazole
SMILESCSc1nc(-c2ccccc2)n(-c2ccccc2)n1
InChIInChI=1S/C15H13N3S/c1-19-15-16-14(12-8-4-2-5-9-12)18(17-15)13-10-6-3-7-11-13/h2-11H,1H3
InChIKeyHNNMRACVFFDSQI-UHFFFAOYSA-N
MW267.36 g/mol
LogP3.66
Rot. Bonds3

About 3-methylsulfanyl-1,5-diphenyl-1,2,4-triazole

3-methylsulfanyl-1,5-diphenyl-1,2,4-triazole (PubChem CID 622451) has the molecular formula C15H13N3S and a molecular weight of 267.36 g/mol. Its IUPAC name is 3-methylsulfanyl-1,5-diphenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-methylsulfanyl-1,5-diphenyl-1,2,4-triazole
PubChem CID622451
Molecular FormulaC15H13N3S
Molecular Weight267.36 g/mol
Exact Mass267.08
IUPAC Name3-methylsulfanyl-1,5-diphenyl-1,2,4-triazole
SMILESCSc1nc(-c2ccccc2)n(-c2ccccc2)n1
InChIInChI=1S/C15H13N3S/c1-19-15-16-14(12-8-4-2-5-9-12)18(17-15)13-10-6-3-7-11-13/h2-11H,1H3
InChIKeyHNNMRACVFFDSQI-UHFFFAOYSA-N
XLogP3.66
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.36
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-1,5-diphenyl-1,2,4-triazole?
The IUPAC name of 3-methylsulfanyl-1,5-diphenyl-1,2,4-triazole (CID 622451) is 3-methylsulfanyl-1,5-diphenyl-1,2,4-triazole.
What is the SMILES notation for 3-methylsulfanyl-1,5-diphenyl-1,2,4-triazole?
The canonical SMILES for 3-methylsulfanyl-1,5-diphenyl-1,2,4-triazole is CSc1nc(-c2ccccc2)n(-c2ccccc2)n1.
What is the InChIKey of 3-methylsulfanyl-1,5-diphenyl-1,2,4-triazole?
The InChIKey is HNNMRACVFFDSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3S/c1-19-15-16-14(12-8-4-2-5-9-12)18(17-15)13-10-6-3-7-11-13/h2-11H,1H3.
What are the key properties of 3-methylsulfanyl-1,5-diphenyl-1,2,4-triazole?
3-methylsulfanyl-1,5-diphenyl-1,2,4-triazole has a molecular weight of 267.36 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-1,5-diphenyl-1,2,4-triazole is sourced from PubChem (CID 622451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).