N-(1-benzyl-1,2,4-triazol-3-yl)-2,6-difluorobenzamide

C16H12F2N4O — CID 4867026

IUPACN-(1-benzyl-1,2,4-triazol-3-yl)-2,6-difluorobenzamide
SMILESO=C(Nc1ncn(Cc2ccccc2)n1)c1c(F)cccc1F
InChIInChI=1S/C16H12F2N4O/c17-12-7-4-8-13(18)14(12)15(23)20-16-19-10-22(21-16)9-11-5-2-1-3-6-11/h1-8,10H,9H2,(H,20,21,23)
InChIKeySSIGSIDFFCSLLN-UHFFFAOYSA-N
MW314.30 g/mol
LogP2.86
Rot. Bonds4

About N-(1-benzyl-1,2,4-triazol-3-yl)-2,6-difluorobenzamide

N-(1-benzyl-1,2,4-triazol-3-yl)-2,6-difluorobenzamide (PubChem CID 4867026) has the molecular formula C16H12F2N4O and a molecular weight of 314.30 g/mol. Its IUPAC name is N-(1-benzyl-1,2,4-triazol-3-yl)-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-(1-benzyl-1,2,4-triazol-3-yl)-2,6-difluorobenzamide
PubChem CID4867026
Molecular FormulaC16H12F2N4O
Molecular Weight314.30 g/mol
Exact Mass314.10
IUPAC NameN-(1-benzyl-1,2,4-triazol-3-yl)-2,6-difluorobenzamide
SMILESO=C(Nc1ncn(Cc2ccccc2)n1)c1c(F)cccc1F
InChIInChI=1S/C16H12F2N4O/c17-12-7-4-8-13(18)14(12)15(23)20-16-19-10-22(21-16)9-11-5-2-1-3-6-11/h1-8,10H,9H2,(H,20,21,23)
InChIKeySSIGSIDFFCSLLN-UHFFFAOYSA-N
XLogP2.86
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-benzyl-1,2,4-triazol-3-yl)-2-(2,6-dichlorophenyl)acetamide
CID 47059896
(2S)-N-(1-benzyl-1,2,4-triazol-3-yl)-2-methylbutanamide
CID 94221424
N-(1-benzyl-1,2,4-triazol-3-yl)-4-bromo-1-methylpyrazole-5-carboxamide
CID 19475154
(5R)-N-(1-benzyl-1,2,4-triazol-3-yl)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 51853826
N-(1-benzyl-1,2,4-triazol-3-yl)-1,3-diphenylpyrazole-4-carboxamide
CID 19281399
3-[5-[(1-benzyl-1,2,4-triazol-3-yl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19491822
N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide
CID 19472204
2-[5-[(1-benzyl-1,2,4-triazol-3-yl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19487691
N-(1-benzyl-1,2,4-triazol-3-yl)-2-fluoro-5-morpholin-4-ylsulfonylbenzamide
CID 55856407
N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-(methoxymethyl)pyrazole-3-carboxamide
CID 19270928
N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-3-carboxamide
CID 19262606
N-(1-benzyl-1,2,4-triazol-3-yl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
CID 19265585

Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-1,2,4-triazol-3-yl)-2,6-difluorobenzamide?
The IUPAC name of N-(1-benzyl-1,2,4-triazol-3-yl)-2,6-difluorobenzamide (CID 4867026) is N-(1-benzyl-1,2,4-triazol-3-yl)-2,6-difluorobenzamide.
What is the SMILES notation for N-(1-benzyl-1,2,4-triazol-3-yl)-2,6-difluorobenzamide?
The canonical SMILES for N-(1-benzyl-1,2,4-triazol-3-yl)-2,6-difluorobenzamide is O=C(Nc1ncn(Cc2ccccc2)n1)c1c(F)cccc1F.
What is the InChIKey of N-(1-benzyl-1,2,4-triazol-3-yl)-2,6-difluorobenzamide?
The InChIKey is SSIGSIDFFCSLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N4O/c17-12-7-4-8-13(18)14(12)15(23)20-16-19-10-22(21-16)9-11-5-2-1-3-6-11/h1-8,10H,9H2,(H,20,21,23).
What are the key properties of N-(1-benzyl-1,2,4-triazol-3-yl)-2,6-difluorobenzamide?
N-(1-benzyl-1,2,4-triazol-3-yl)-2,6-difluorobenzamide has a molecular weight of 314.30 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-1,2,4-triazol-3-yl)-2,6-difluorobenzamide is sourced from PubChem (CID 4867026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).