ethane;N-[1-[2-fluoro-6-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide

C19H18F4N4O — CID 144914098

IUPACethane;N-[1-[2-fluoro-6-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide
SMILESCC.Cc1ccccc1C(=O)Nc1ncn(-c2c(F)cccc2C(F)(F)F)n1
InChIInChI=1S/C17H12F4N4O.C2H6/c1-10-5-2-3-6-11(10)15(26)23-16-22-9-25(24-16)14-12(17(19,20)21)7-4-8-13(14)18;1-2/h2-9H,1H3,(H,23,24,26);1-2H3
InChIKeyBELHBTCVSITVKT-UHFFFAOYSA-N
MW394.37 g/mol
LogP5.01
Rot. Bonds3

About ethane;N-[1-[2-fluoro-6-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide

ethane;N-[1-[2-fluoro-6-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide (PubChem CID 144914098) has the molecular formula C19H18F4N4O and a molecular weight of 394.37 g/mol. Its IUPAC name is ethane;N-[1-[2-fluoro-6-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide.

Molecular Properties

Compound Nameethane;N-[1-[2-fluoro-6-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide
PubChem CID144914098
Molecular FormulaC19H18F4N4O
Molecular Weight394.37 g/mol
Exact Mass394.14
IUPAC Nameethane;N-[1-[2-fluoro-6-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide
SMILESCC.Cc1ccccc1C(=O)Nc1ncn(-c2c(F)cccc2C(F)(F)F)n1
InChIInChI=1S/C17H12F4N4O.C2H6/c1-10-5-2-3-6-11(10)15(26)23-16-22-9-25(24-16)14-12(17(19,20)21)7-4-8-13(14)18;1-2/h2-9H,1H3,(H,23,24,26);1-2H3
InChIKeyBELHBTCVSITVKT-UHFFFAOYSA-N
XLogP5.01
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.37
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[1-(2,6-difluorophenyl)-1,2,4-triazol-3-yl]benzamide
CID 118355479
N-(4,6-dimethylpyrimidin-2-yl)-2-(trifluoromethyl)benzamide
CID 108808047
N-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-2-methylbenzamide
CID 59547949
3-methyl-2-[[2-(trifluoromethyl)benzoyl]amino]benzoic acid
CID 16774965
2-fluoro-N-[4-methyl-3-(trifluoromethyl)phenyl]benzamide
CID 24583903
N-(2-chloro-3-fluorophenyl)-2-methylbenzamide
CID 3784219
2-bromo-3-methyl-N-[2-(trifluoromethyl)phenyl]benzamide
CID 103857081
2-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]benzamide
CID 2236832
N-(2,6-dimethylphenyl)-2-fluorobenzamide
CID 4097270
2-fluoro-N-(2-fluoro-6-methylphenyl)benzamide
CID 115909344
N-[3-methyl-4-(5-methylimidazol-1-yl)quinolin-8-yl]-2-(trifluoromethyl)benzamide
CID 139782543
2-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 141350962

Frequently Asked Questions

What is the IUPAC name of ethane;N-[1-[2-fluoro-6-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide?
The IUPAC name of ethane;N-[1-[2-fluoro-6-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide (CID 144914098) is ethane;N-[1-[2-fluoro-6-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide.
What is the SMILES notation for ethane;N-[1-[2-fluoro-6-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide?
The canonical SMILES for ethane;N-[1-[2-fluoro-6-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide is CC.Cc1ccccc1C(=O)Nc1ncn(-c2c(F)cccc2C(F)(F)F)n1.
What is the InChIKey of ethane;N-[1-[2-fluoro-6-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide?
The InChIKey is BELHBTCVSITVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F4N4O.C2H6/c1-10-5-2-3-6-11(10)15(26)23-16-22-9-25(24-16)14-12(17(19,20)21)7-4-8-13(14)18;1-2/h2-9H,1H3,(H,23,24,26);1-2H3.
What are the key properties of ethane;N-[1-[2-fluoro-6-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide?
ethane;N-[1-[2-fluoro-6-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide has a molecular weight of 394.37 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[1-[2-fluoro-6-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide is sourced from PubChem (CID 144914098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).