4-benzyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazole

C20H16F3N5S — CID 24562109

IUPAC4-benzyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazole
SMILESFc1ccc(-c2nnc(SCc3nccn3C(F)F)n2Cc2ccccc2)cc1
InChIInChI=1S/C20H16F3N5S/c21-16-8-6-15(7-9-16)18-25-26-20(28(18)12-14-4-2-1-3-5-14)29-13-17-24-10-11-27(17)19(22)23/h1-11,19H,12-13H2
InChIKeyWLOGXFPMJAWJLG-UHFFFAOYSA-N
MW415.44 g/mol
LogP5.02
Rot. Bonds7

About 4-benzyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazole

4-benzyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazole (PubChem CID 24562109) has the molecular formula C20H16F3N5S and a molecular weight of 415.44 g/mol. Its IUPAC name is 4-benzyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazole
PubChem CID24562109
Molecular FormulaC20H16F3N5S
Molecular Weight415.44 g/mol
Exact Mass415.11
IUPAC Name4-benzyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazole
SMILESFc1ccc(-c2nnc(SCc3nccn3C(F)F)n2Cc2ccccc2)cc1
InChIInChI=1S/C20H16F3N5S/c21-16-8-6-15(7-9-16)18-25-26-20(28(18)12-14-4-2-1-3-5-14)29-13-17-24-10-11-27(17)19(22)23/h1-11,19H,12-13H2
InChIKeyWLOGXFPMJAWJLG-UHFFFAOYSA-N
XLogP5.02
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.44
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazole?
The IUPAC name of 4-benzyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazole (CID 24562109) is 4-benzyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazole is Fc1ccc(-c2nnc(SCc3nccn3C(F)F)n2Cc2ccccc2)cc1.
What is the InChIKey of 4-benzyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazole?
The InChIKey is WLOGXFPMJAWJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5S/c21-16-8-6-15(7-9-16)18-25-26-20(28(18)12-14-4-2-1-3-5-14)29-13-17-24-10-11-27(17)19(22)23/h1-11,19H,12-13H2.
What are the key properties of 4-benzyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazole?
4-benzyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazole has a molecular weight of 415.44 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazole is sourced from PubChem (CID 24562109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).