1,5-diphenyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole

C22H16F3N3S — CID 170653080

IUPAC1,5-diphenyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
SMILESFC(F)(F)c1ccc(CSc2nc(-c3ccccc3)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C22H16F3N3S/c23-22(24,25)18-13-11-16(12-14-18)15-29-21-26-20(17-7-3-1-4-8-17)28(27-21)19-9-5-2-6-10-19/h1-14H,15H2
InChIKeyDUQPUSIUUNGEKS-UHFFFAOYSA-N
MW411.45 g/mol
LogP6.25
Rot. Bonds5

About 1,5-diphenyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole

1,5-diphenyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole (PubChem CID 170653080) has the molecular formula C22H16F3N3S and a molecular weight of 411.45 g/mol. Its IUPAC name is 1,5-diphenyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name1,5-diphenyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
PubChem CID170653080
Molecular FormulaC22H16F3N3S
Molecular Weight411.45 g/mol
Exact Mass411.10
IUPAC Name1,5-diphenyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
SMILESFC(F)(F)c1ccc(CSc2nc(-c3ccccc3)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C22H16F3N3S/c23-22(24,25)18-13-11-16(12-14-18)15-29-21-26-20(17-7-3-1-4-8-17)28(27-21)19-9-5-2-6-10-19/h1-14H,15H2
InChIKeyDUQPUSIUUNGEKS-UHFFFAOYSA-N
XLogP6.25
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.45
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,5-diphenyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 1,5-diphenyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole (CID 170653080) is 1,5-diphenyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 1,5-diphenyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 1,5-diphenyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole is FC(F)(F)c1ccc(CSc2nc(-c3ccccc3)n(-c3ccccc3)n2)cc1.
What is the InChIKey of 1,5-diphenyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
The InChIKey is DUQPUSIUUNGEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3S/c23-22(24,25)18-13-11-16(12-14-18)15-29-21-26-20(17-7-3-1-4-8-17)28(27-21)19-9-5-2-6-10-19/h1-14H,15H2.
What are the key properties of 1,5-diphenyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
1,5-diphenyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole has a molecular weight of 411.45 g/mol, XLogP of 6.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-diphenyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 170653080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).