3-benzylsulfanyl-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole

C21H16FN3S — CID 2358983

IUPAC3-benzylsulfanyl-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole
SMILESFc1ccc(-c2nnc(SCc3ccccc3)n2-c2ccccc2)cc1
InChIInChI=1S/C21H16FN3S/c22-18-13-11-17(12-14-18)20-23-24-21(25(20)19-9-5-2-6-10-19)26-15-16-7-3-1-4-8-16/h1-14H,15H2
InChIKeyPPSADBJBFLAJSL-UHFFFAOYSA-N
MW361.45 g/mol
LogP5.37
Rot. Bonds5

About 3-benzylsulfanyl-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole

3-benzylsulfanyl-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole (PubChem CID 2358983) has the molecular formula C21H16FN3S and a molecular weight of 361.45 g/mol. Its IUPAC name is 3-benzylsulfanyl-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-benzylsulfanyl-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole
PubChem CID2358983
Molecular FormulaC21H16FN3S
Molecular Weight361.45 g/mol
Exact Mass361.10
IUPAC Name3-benzylsulfanyl-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole
SMILESFc1ccc(-c2nnc(SCc3ccccc3)n2-c2ccccc2)cc1
InChIInChI=1S/C21H16FN3S/c22-18-13-11-17(12-14-18)20-23-24-21(25(20)19-9-5-2-6-10-19)26-15-16-7-3-1-4-8-16/h1-14H,15H2
InChIKeyPPSADBJBFLAJSL-UHFFFAOYSA-N
XLogP5.37
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.45
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-benzylsulfanyl-5-(3-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazole
CID 82017658
3-[(2,4-difluorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole
CID 7207040
4-(5-benzylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)pyridine
CID 758286
4-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 5233248
3-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 1169609
3-[(3-methylphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole
CID 3949955
3-(4-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-4-phenyl-1,2,4-triazole
CID 3946852
(3-fluorophenyl)methyl 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 16520398
4-[4-(4-bromophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 1418868
2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 35960322
4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 2048328
[4-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
CID 32970844

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-benzylsulfanyl-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole (CID 2358983) is 3-benzylsulfanyl-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-benzylsulfanyl-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-benzylsulfanyl-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole is Fc1ccc(-c2nnc(SCc3ccccc3)n2-c2ccccc2)cc1.
What is the InChIKey of 3-benzylsulfanyl-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole?
The InChIKey is PPSADBJBFLAJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3S/c22-18-13-11-17(12-14-18)20-23-24-21(25(20)19-9-5-2-6-10-19)26-15-16-7-3-1-4-8-16/h1-14H,15H2.
What are the key properties of 3-benzylsulfanyl-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole?
3-benzylsulfanyl-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole has a molecular weight of 361.45 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 2358983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).