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

C12H9F2N5O3S — CID 51074588

IUPAC2-(3-cyano-1,2,4-triazol-4-yl)-N-[2-(difluoromethylsulfonyl)phenyl]acetamide
SMILESN#Cc1nncn1CC(=O)Nc1ccccc1S(=O)(=O)C(F)F
InChIInChI=1S/C12H9F2N5O3S/c13-12(14)23(21,22)9-4-2-1-3-8(9)17-11(20)6-19-7-16-18-10(19)5-15/h1-4,7,12H,6H2,(H,17,20)
InChIKeyDKXPROGVUCCOQK-UHFFFAOYSA-N
MW341.30 g/mol
LogP0.78
Rot. Bonds5

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

2-(3-cyano-1,2,4-triazol-4-yl)-N-[2-(difluoromethylsulfonyl)phenyl]acetamide (PubChem CID 51074588) 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-4-yl)-N-[2-(difluoromethylsulfonyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(3-cyano-1,2,4-triazol-4-yl)-N-[2-(difluoromethylsulfonyl)phenyl]acetamide
PubChem CID51074588
Molecular FormulaC12H9F2N5O3S
Molecular Weight341.30 g/mol
Exact Mass341.04
IUPAC Name2-(3-cyano-1,2,4-triazol-4-yl)-N-[2-(difluoromethylsulfonyl)phenyl]acetamide
SMILESN#Cc1nncn1CC(=O)Nc1ccccc1S(=O)(=O)C(F)F
InChIInChI=1S/C12H9F2N5O3S/c13-12(14)23(21,22)9-4-2-1-3-8(9)17-11(20)6-19-7-16-18-10(19)5-15/h1-4,7,12H,6H2,(H,17,20)
InChIKeyDKXPROGVUCCOQK-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

3-(3-cyano-1,2,4-triazol-1-yl)-N-(2-methylsulfanylphenyl)propanamide
CID 25962408
N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethylsulfonyl)aniline
CID 56806034
N-[4-(difluoromethylsulfonyl)phenyl]-2-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]acetamide
CID 97252713
N-(2-methylsulfanylphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2533255
2-[2-[[2-[[4-Methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]sulfanylacetamide
CID 8294115
N-[2-(cyanomethylsulfanyl)phenyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8306230
N-(3-methylsulfonylphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8937281
N-(2-methylsulfonylphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8937289
N-[2-[cyclohexyl(methyl)sulfamoyl]phenyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16362458
2-(3-cyano-1,2,4-triazol-4-yl)-N-(3,4-difluorophenyl)acetamide
CID 16381248
N-[2-(difluoromethylsulfanyl)phenyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17420472
N-[4-(difluoromethylsulfonyl)phenyl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24571967

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-1,2,4-triazol-4-yl)-N-[2-(difluoromethylsulfonyl)phenyl]acetamide?
The IUPAC name of 2-(3-cyano-1,2,4-triazol-4-yl)-N-[2-(difluoromethylsulfonyl)phenyl]acetamide (CID 51074588) is 2-(3-cyano-1,2,4-triazol-4-yl)-N-[2-(difluoromethylsulfonyl)phenyl]acetamide.
What is the SMILES notation for 2-(3-cyano-1,2,4-triazol-4-yl)-N-[2-(difluoromethylsulfonyl)phenyl]acetamide?
The canonical SMILES for 2-(3-cyano-1,2,4-triazol-4-yl)-N-[2-(difluoromethylsulfonyl)phenyl]acetamide is N#Cc1nncn1CC(=O)Nc1ccccc1S(=O)(=O)C(F)F.
What is the InChIKey of 2-(3-cyano-1,2,4-triazol-4-yl)-N-[2-(difluoromethylsulfonyl)phenyl]acetamide?
The InChIKey is DKXPROGVUCCOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2N5O3S/c13-12(14)23(21,22)9-4-2-1-3-8(9)17-11(20)6-19-7-16-18-10(19)5-15/h1-4,7,12H,6H2,(H,17,20).
What are the key properties of 2-(3-cyano-1,2,4-triazol-4-yl)-N-[2-(difluoromethylsulfonyl)phenyl]acetamide?
2-(3-cyano-1,2,4-triazol-4-yl)-N-[2-(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-4-yl)-N-[2-(difluoromethylsulfonyl)phenyl]acetamide is sourced from PubChem (CID 51074588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).