3-(difluoromethylsulfanyl)-4,5-diphenyl-1,2,4-triazole

C15H11F2N3S — CID 975037

IUPAC3-(difluoromethylsulfanyl)-4,5-diphenyl-1,2,4-triazole
SMILESFC(F)Sc1nnc(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C15H11F2N3S/c16-14(17)21-15-19-18-13(11-7-3-1-4-8-11)20(15)12-9-5-2-6-10-12/h1-10,14H
InChIKeyFZVSONTXAQZTAE-UHFFFAOYSA-N
MW303.34 g/mol
LogP4.25
Rot. Bonds4

About 3-(difluoromethylsulfanyl)-4,5-diphenyl-1,2,4-triazole

3-(difluoromethylsulfanyl)-4,5-diphenyl-1,2,4-triazole (PubChem CID 975037) has the molecular formula C15H11F2N3S and a molecular weight of 303.34 g/mol. Its IUPAC name is 3-(difluoromethylsulfanyl)-4,5-diphenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(difluoromethylsulfanyl)-4,5-diphenyl-1,2,4-triazole
PubChem CID975037
Molecular FormulaC15H11F2N3S
Molecular Weight303.34 g/mol
Exact Mass303.06
IUPAC Name3-(difluoromethylsulfanyl)-4,5-diphenyl-1,2,4-triazole
SMILESFC(F)Sc1nnc(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C15H11F2N3S/c16-14(17)21-15-19-18-13(11-7-3-1-4-8-11)20(15)12-9-5-2-6-10-12/h1-10,14H
InChIKeyFZVSONTXAQZTAE-UHFFFAOYSA-N
XLogP4.25
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethylsulfanyl)-4,5-diphenyl-1,2,4-triazole?
The IUPAC name of 3-(difluoromethylsulfanyl)-4,5-diphenyl-1,2,4-triazole (CID 975037) is 3-(difluoromethylsulfanyl)-4,5-diphenyl-1,2,4-triazole.
What is the SMILES notation for 3-(difluoromethylsulfanyl)-4,5-diphenyl-1,2,4-triazole?
The canonical SMILES for 3-(difluoromethylsulfanyl)-4,5-diphenyl-1,2,4-triazole is FC(F)Sc1nnc(-c2ccccc2)n1-c1ccccc1.
What is the InChIKey of 3-(difluoromethylsulfanyl)-4,5-diphenyl-1,2,4-triazole?
The InChIKey is FZVSONTXAQZTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2N3S/c16-14(17)21-15-19-18-13(11-7-3-1-4-8-11)20(15)12-9-5-2-6-10-12/h1-10,14H.
What are the key properties of 3-(difluoromethylsulfanyl)-4,5-diphenyl-1,2,4-triazole?
3-(difluoromethylsulfanyl)-4,5-diphenyl-1,2,4-triazole has a molecular weight of 303.34 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethylsulfanyl)-4,5-diphenyl-1,2,4-triazole is sourced from PubChem (CID 975037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).