2-(3-cyano-1,2,4-triazol-1-yl)-N-[4-(difluoromethylsulfonyl)phenyl]acetamide

C12H9F2N5O3S — CID 24604291

IUPAC2-(3-cyano-1,2,4-triazol-1-yl)-N-[4-(difluoromethylsulfonyl)phenyl]acetamide
SMILESN#Cc1ncn(CC(=O)Nc2ccc(S(=O)(=O)C(F)F)cc2)n1
InChIInChI=1S/C12H9F2N5O3S/c13-12(14)23(21,22)9-3-1-8(2-4-9)17-11(20)6-19-7-16-10(5-15)18-19/h1-4,7,12H,6H2,(H,17,20)
InChIKeyOWWPRCNVMVLCKX-UHFFFAOYSA-N
MW341.30 g/mol
LogP0.78
Rot. Bonds5

About 2-(3-cyano-1,2,4-triazol-1-yl)-N-[4-(difluoromethylsulfonyl)phenyl]acetamide

2-(3-cyano-1,2,4-triazol-1-yl)-N-[4-(difluoromethylsulfonyl)phenyl]acetamide (PubChem CID 24604291) has the molecular formula C12H9F2N5O3S and a molecular weight of 341.30 g/mol. Its IUPAC name is 2-(3-cyano-1,2,4-triazol-1-yl)-N-[4-(difluoromethylsulfonyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(3-cyano-1,2,4-triazol-1-yl)-N-[4-(difluoromethylsulfonyl)phenyl]acetamide
PubChem CID24604291
Molecular FormulaC12H9F2N5O3S
Molecular Weight341.30 g/mol
Exact Mass341.04
IUPAC Name2-(3-cyano-1,2,4-triazol-1-yl)-N-[4-(difluoromethylsulfonyl)phenyl]acetamide
SMILESN#Cc1ncn(CC(=O)Nc2ccc(S(=O)(=O)C(F)F)cc2)n1
InChIInChI=1S/C12H9F2N5O3S/c13-12(14)23(21,22)9-3-1-8(2-4-9)17-11(20)6-19-7-16-10(5-15)18-19/h1-4,7,12H,6H2,(H,17,20)
InChIKeyOWWPRCNVMVLCKX-UHFFFAOYSA-N
XLogP0.78
TPSA117.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.30
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 4841325
N-[4-(dimethylsulfamoyl)phenyl]-2-(1H-1,2,4-triazol-1-yl)acetamide
CID 9179281
N-[4-(propan-2-ylsulfamoyl)phenyl]-2-(1,2,4-triazol-1-yl)acetamide
CID 9179282
N-(4-{[(tert-butyl)amino]sulfonyl}phenyl)-2-(1,2,4-triazolyl)acetamide
CID 19164234
N-[4-(difluoromethylsulfanyl)phenyl]-2-(tetrazol-1-yl)acetamide
CID 16385927
2-(3-cyano-1,2,4-triazol-1-yl)-N-(2,5-difluorophenyl)acetamide
CID 24237514
3-(3-cyano-1,2,4-triazol-1-yl)-N-(2-methylsulfanylphenyl)propanamide
CID 25962408
N-[3-(1,2,4-triazol-1-yl)butan-2-yl]-4-(trifluoromethylsulfonyl)aniline
CID 72043056
N-[4-(difluoromethylsulfonyl)phenyl]-2-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]acetamide
CID 97252713
1-(4-Methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole
CID 140490803
(2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 2565308
(2R)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 2565310

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-1,2,4-triazol-1-yl)-N-[4-(difluoromethylsulfonyl)phenyl]acetamide?
The IUPAC name of 2-(3-cyano-1,2,4-triazol-1-yl)-N-[4-(difluoromethylsulfonyl)phenyl]acetamide (CID 24604291) is 2-(3-cyano-1,2,4-triazol-1-yl)-N-[4-(difluoromethylsulfonyl)phenyl]acetamide.
What is the SMILES notation for 2-(3-cyano-1,2,4-triazol-1-yl)-N-[4-(difluoromethylsulfonyl)phenyl]acetamide?
The canonical SMILES for 2-(3-cyano-1,2,4-triazol-1-yl)-N-[4-(difluoromethylsulfonyl)phenyl]acetamide is N#Cc1ncn(CC(=O)Nc2ccc(S(=O)(=O)C(F)F)cc2)n1.
What is the InChIKey of 2-(3-cyano-1,2,4-triazol-1-yl)-N-[4-(difluoromethylsulfonyl)phenyl]acetamide?
The InChIKey is OWWPRCNVMVLCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2N5O3S/c13-12(14)23(21,22)9-3-1-8(2-4-9)17-11(20)6-19-7-16-10(5-15)18-19/h1-4,7,12H,6H2,(H,17,20).
What are the key properties of 2-(3-cyano-1,2,4-triazol-1-yl)-N-[4-(difluoromethylsulfonyl)phenyl]acetamide?
2-(3-cyano-1,2,4-triazol-1-yl)-N-[4-(difluoromethylsulfonyl)phenyl]acetamide has a molecular weight of 341.30 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-1,2,4-triazol-1-yl)-N-[4-(difluoromethylsulfonyl)phenyl]acetamide is sourced from PubChem (CID 24604291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).