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

C21H14F3N3S — CID 7207040

IUPAC3-[(2,4-difluorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole
SMILESFc1ccc(-c2nnc(SCc3ccc(F)cc3F)n2-c2ccccc2)cc1
InChIInChI=1S/C21H14F3N3S/c22-16-9-6-14(7-10-16)20-25-26-21(27(20)18-4-2-1-3-5-18)28-13-15-8-11-17(23)12-19(15)24/h1-12H,13H2
InChIKeyKOYMRNAOSDSCSQ-UHFFFAOYSA-N
MW397.43 g/mol
LogP5.64
Rot. Bonds5

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

3-[(2,4-difluorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole (PubChem CID 7207040) has the molecular formula C21H14F3N3S and a molecular weight of 397.43 g/mol. Its IUPAC name is 3-[(2,4-difluorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2,4-difluorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole
PubChem CID7207040
Molecular FormulaC21H14F3N3S
Molecular Weight397.43 g/mol
Exact Mass397.09
IUPAC Name3-[(2,4-difluorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole
SMILESFc1ccc(-c2nnc(SCc3ccc(F)cc3F)n2-c2ccccc2)cc1
InChIInChI=1S/C21H14F3N3S/c22-16-9-6-14(7-10-16)20-25-26-21(27(20)18-4-2-1-3-5-18)28-13-15-8-11-17(23)12-19(15)24/h1-12H,13H2
InChIKeyKOYMRNAOSDSCSQ-UHFFFAOYSA-N
XLogP5.64
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.43
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2,4-difluorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazole
CID 42798614
3-benzylsulfanyl-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole
CID 2358983
3-(4-chlorophenyl)-5-[(2-chlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazole
CID 126090844
3-[(2,4-difluorophenyl)methylsulfanyl]-5-(methoxymethyl)-4-phenyl-1,2,4-triazole
CID 42802009
3-[(2,4-difluorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole
CID 42799351
4-(4-chlorophenyl)-3-[(2-fluorophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 126111948
3-benzylsulfanyl-5-(3-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazole
CID 82017658
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-5-phenyl-1,2,4-triazole
CID 4311422
3-[(2-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-(3-methylphenyl)-1,2,4-triazole
CID 42799424
3-[5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine
CID 2216369
3-[(2,5-difluorophenyl)methylsulfanyl]-5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazole
CID 7212038
4-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 5233248

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-difluorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-[(2,4-difluorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole (CID 7207040) is 3-[(2,4-difluorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-[(2,4-difluorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-[(2,4-difluorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole is Fc1ccc(-c2nnc(SCc3ccc(F)cc3F)n2-c2ccccc2)cc1.
What is the InChIKey of 3-[(2,4-difluorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole?
The InChIKey is KOYMRNAOSDSCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3S/c22-16-9-6-14(7-10-16)20-25-26-21(27(20)18-4-2-1-3-5-18)28-13-15-8-11-17(23)12-19(15)24/h1-12H,13H2.
What are the key properties of 3-[(2,4-difluorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole?
3-[(2,4-difluorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole has a molecular weight of 397.43 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-difluorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 7207040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).