2-fluoro-N-[(1R)-1-[5-[(4-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]ethyl]benzamide

C25H23FN4OS — CID 41066288

IUPAC2-fluoro-N-[(1R)-1-[5-[(4-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCc1ccc(CSc2nnc([C@@H](C)NC(=O)c3ccccc3F)n2-c2ccccc2)cc1
InChIInChI=1S/C25H23FN4OS/c1-17-12-14-19(15-13-17)16-32-25-29-28-23(30(25)20-8-4-3-5-9-20)18(2)27-24(31)21-10-6-7-11-22(21)26/h3-15,18H,16H2,1-2H3,(H,27,31)/t18-/m1/s1
InChIKeyFXYFWAYSZPUVQW-GOSISDBHSA-N
MW446.55 g/mol
LogP5.50
Rot. Bonds7

About 2-fluoro-N-[(1R)-1-[5-[(4-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]ethyl]benzamide

2-fluoro-N-[(1R)-1-[5-[(4-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 41066288) has the molecular formula C25H23FN4OS and a molecular weight of 446.55 g/mol. Its IUPAC name is 2-fluoro-N-[(1R)-1-[5-[(4-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[(1R)-1-[5-[(4-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]ethyl]benzamide
PubChem CID41066288
Molecular FormulaC25H23FN4OS
Molecular Weight446.55 g/mol
Exact Mass446.16
IUPAC Name2-fluoro-N-[(1R)-1-[5-[(4-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCc1ccc(CSc2nnc([C@@H](C)NC(=O)c3ccccc3F)n2-c2ccccc2)cc1
InChIInChI=1S/C25H23FN4OS/c1-17-12-14-19(15-13-17)16-32-25-29-28-23(30(25)20-8-4-3-5-9-20)18(2)27-24(31)21-10-6-7-11-22(21)26/h3-15,18H,16H2,1-2H3,(H,27,31)/t18-/m1/s1
InChIKeyFXYFWAYSZPUVQW-GOSISDBHSA-N
XLogP5.50
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-fluoro-N-[(1R)-1-[5-[(4-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]ethyl]benzamide with MolForge

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Launch Full Analysis

Related Compounds

N-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
CID 42746155
1-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-phenylurea
CID 3947802
N-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 4693672
2-chloro-N-[1-[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide
CID 5237966
2-fluoro-N-[(1S)-1-[5-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 41111028
N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-phenylacetamide
CID 4270298
2-bromo-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 42745891
2,4-dimethoxy-N-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 4312117
1-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea
CID 4240411
1-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(4-methoxyphenyl)urea
CID 4045553
2-fluoro-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide
CID 3303557
2-chloro-N-[(1S)-1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]acetamide
CID 7296871

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(1R)-1-[5-[(4-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The IUPAC name of 2-fluoro-N-[(1R)-1-[5-[(4-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 41066288) is 2-fluoro-N-[(1R)-1-[5-[(4-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]ethyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[(1R)-1-[5-[(4-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The canonical SMILES for 2-fluoro-N-[(1R)-1-[5-[(4-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]ethyl]benzamide is Cc1ccc(CSc2nnc([C@@H](C)NC(=O)c3ccccc3F)n2-c2ccccc2)cc1.
What is the InChIKey of 2-fluoro-N-[(1R)-1-[5-[(4-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The InChIKey is FXYFWAYSZPUVQW-GOSISDBHSA-N. The full InChI is InChI=1S/C25H23FN4OS/c1-17-12-14-19(15-13-17)16-32-25-29-28-23(30(25)20-8-4-3-5-9-20)18(2)27-24(31)21-10-6-7-11-22(21)26/h3-15,18H,16H2,1-2H3,(H,27,31)/t18-/m1/s1.
What are the key properties of 2-fluoro-N-[(1R)-1-[5-[(4-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]ethyl]benzamide?
2-fluoro-N-[(1R)-1-[5-[(4-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 446.55 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(1R)-1-[5-[(4-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 41066288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).