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

C22H17F2N3S — CID 126112275

IUPAC3-benzyl-4-(4-fluorophenyl)-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole
SMILESFc1ccc(-n2c(Cc3ccccc3)nnc2SCc2ccccc2F)cc1
InChIInChI=1S/C22H17F2N3S/c23-18-10-12-19(13-11-18)27-21(14-16-6-2-1-3-7-16)25-26-22(27)28-15-17-8-4-5-9-20(17)24/h1-13H,14-15H2
InChIKeyPNFMGHSXTJZQHP-UHFFFAOYSA-N
MW393.46 g/mol
LogP5.43
Rot. Bonds6

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

3-benzyl-4-(4-fluorophenyl)-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 126112275) has the molecular formula C22H17F2N3S and a molecular weight of 393.46 g/mol. Its IUPAC name is 3-benzyl-4-(4-fluorophenyl)-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-benzyl-4-(4-fluorophenyl)-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole
PubChem CID126112275
Molecular FormulaC22H17F2N3S
Molecular Weight393.46 g/mol
Exact Mass393.11
IUPAC Name3-benzyl-4-(4-fluorophenyl)-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole
SMILESFc1ccc(-n2c(Cc3ccccc3)nnc2SCc2ccccc2F)cc1
InChIInChI=1S/C22H17F2N3S/c23-18-10-12-19(13-11-18)27-21(14-16-6-2-1-3-7-16)25-26-22(27)28-15-17-8-4-5-9-20(17)24/h1-13H,14-15H2
InChIKeyPNFMGHSXTJZQHP-UHFFFAOYSA-N
XLogP5.43
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.46
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
CID 45473526
2-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 7257152
3-benzyl-4-(4-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole
CID 4053779
3-benzyl-4-(4-chlorophenyl)-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazole
CID 126114630
2-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
CID 7249950
3-benzyl-5-[(2-fluorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole
CID 126101372
3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4-phenyl-1,2,4-triazole
CID 6957225
3-(benzenesulfonylmethyl)-5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 23406812
1-[[5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine
CID 30394557
3-benzyl-4-(4-chlorophenyl)-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole
CID 24521545
4-(4-chlorophenyl)-3-[(2-fluorophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 126111948
1-[[5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]benzimidazole
CID 1313920

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-(4-fluorophenyl)-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3-benzyl-4-(4-fluorophenyl)-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole (CID 126112275) is 3-benzyl-4-(4-fluorophenyl)-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-benzyl-4-(4-fluorophenyl)-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-benzyl-4-(4-fluorophenyl)-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole is Fc1ccc(-n2c(Cc3ccccc3)nnc2SCc2ccccc2F)cc1.
What is the InChIKey of 3-benzyl-4-(4-fluorophenyl)-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is PNFMGHSXTJZQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N3S/c23-18-10-12-19(13-11-18)27-21(14-16-6-2-1-3-7-16)25-26-22(27)28-15-17-8-4-5-9-20(17)24/h1-13H,14-15H2.
What are the key properties of 3-benzyl-4-(4-fluorophenyl)-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole?
3-benzyl-4-(4-fluorophenyl)-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 393.46 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-(4-fluorophenyl)-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 126112275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).