2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]acetamide

C24H19F3N4O2S — CID 2454668

IUPAC2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]acetamide
SMILESO=C(CSc1nnc(-c2ccccc2F)n1Cc1ccccc1)Nc1ccccc1OC(F)F
InChIInChI=1S/C24H19F3N4O2S/c25-18-11-5-4-10-17(18)22-29-30-24(31(22)14-16-8-2-1-3-9-16)34-15-21(32)28-19-12-6-7-13-20(19)33-23(26)27/h1-13,23H,14-15H2,(H,28,32)
InChIKeyPWNAPTUJMWMJAM-UHFFFAOYSA-N
MW484.50 g/mol
LogP5.46
Rot. Bonds9

About 2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]acetamide

2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]acetamide (PubChem CID 2454668) has the molecular formula C24H19F3N4O2S and a molecular weight of 484.50 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]acetamide
PubChem CID2454668
Molecular FormulaC24H19F3N4O2S
Molecular Weight484.50 g/mol
Exact Mass484.12
IUPAC Name2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]acetamide
SMILESO=C(CSc1nnc(-c2ccccc2F)n1Cc1ccccc1)Nc1ccccc1OC(F)F
InChIInChI=1S/C24H19F3N4O2S/c25-18-11-5-4-10-17(18)22-29-30-24(31(22)14-16-8-2-1-3-9-16)34-15-21(32)28-19-12-6-7-13-20(19)33-23(26)27/h1-13,23H,14-15H2,(H,28,32)
InChIKeyPWNAPTUJMWMJAM-UHFFFAOYSA-N
XLogP5.46
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.50
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 2680251
N-[2-(difluoromethoxy)phenyl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2478888
2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2680194
N-[2-(difluoromethoxy)phenyl]-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 26895022
ethyl N-[2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
CID 7284026
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethoxy)phenyl]acetamide
CID 78763109
2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-pentan-2-yl]acetamide
CID 2680239
N-[2-(difluoromethoxy)phenyl]-2-(2-fluorophenyl)sulfanylacetamide
CID 2591520
2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 4842291
2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 41320122
2-[[4-ethyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 3164807
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyphenyl)acetamide
CID 4559004

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]acetamide (CID 2454668) is 2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]acetamide is O=C(CSc1nnc(-c2ccccc2F)n1Cc1ccccc1)Nc1ccccc1OC(F)F.
What is the InChIKey of 2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]acetamide?
The InChIKey is PWNAPTUJMWMJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4O2S/c25-18-11-5-4-10-17(18)22-29-30-24(31(22)14-16-8-2-1-3-9-16)34-15-21(32)28-19-12-6-7-13-20(19)33-23(26)27/h1-13,23H,14-15H2,(H,28,32).
What are the key properties of 2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]acetamide?
2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]acetamide has a molecular weight of 484.50 g/mol, XLogP of 5.46, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 2454668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).