1-benzyl-N-[(1S)-1-(3,4-difluorophenyl)ethyl]triazole-4-carboxamide

C18H16F2N4O — CID 51646685

IUPAC1-benzyl-N-[(1S)-1-(3,4-difluorophenyl)ethyl]triazole-4-carboxamide
SMILESC[C@H](NC(=O)c1cn(Cc2ccccc2)nn1)c1ccc(F)c(F)c1
InChIInChI=1S/C18H16F2N4O/c1-12(14-7-8-15(19)16(20)9-14)21-18(25)17-11-24(23-22-17)10-13-5-3-2-4-6-13/h2-9,11-12H,10H2,1H3,(H,21,25)/t12-/m0/s1
InChIKeyUIBHHRBTHMOCEB-LBPRGKRZSA-N
MW342.35 g/mol
LogP3.10
Rot. Bonds5

About 1-benzyl-N-[(1S)-1-(3,4-difluorophenyl)ethyl]triazole-4-carboxamide

1-benzyl-N-[(1S)-1-(3,4-difluorophenyl)ethyl]triazole-4-carboxamide (PubChem CID 51646685) has the molecular formula C18H16F2N4O and a molecular weight of 342.35 g/mol. Its IUPAC name is 1-benzyl-N-[(1S)-1-(3,4-difluorophenyl)ethyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[(1S)-1-(3,4-difluorophenyl)ethyl]triazole-4-carboxamide
PubChem CID51646685
Molecular FormulaC18H16F2N4O
Molecular Weight342.35 g/mol
Exact Mass342.13
IUPAC Name1-benzyl-N-[(1S)-1-(3,4-difluorophenyl)ethyl]triazole-4-carboxamide
SMILESC[C@H](NC(=O)c1cn(Cc2ccccc2)nn1)c1ccc(F)c(F)c1
InChIInChI=1S/C18H16F2N4O/c1-12(14-7-8-15(19)16(20)9-14)21-18(25)17-11-24(23-22-17)10-13-5-3-2-4-6-13/h2-9,11-12H,10H2,1H3,(H,21,25)/t12-/m0/s1
InChIKeyUIBHHRBTHMOCEB-LBPRGKRZSA-N
XLogP3.10
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-N-[(1R)-1-(2-methoxyphenyl)ethyl]triazole-4-carboxamide
CID 51647259
1-benzyl-N-(3-chloro-4-fluorophenyl)triazole-4-carboxamide
CID 18146618
1-benzyl-N-(4-chloro-2-fluorophenyl)triazole-4-carboxamide
CID 18152200
1-benzyl-N-(2,4-difluorophenyl)triazole-4-carboxamide
CID 18152169
1-benzyl-4-[2-(3,4-difluorophenyl)propyl]triazole
CID 112719017
N-[1-(3,4-difluorophenyl)ethyl]-2-phenylacetamide
CID 112764194
N-(1-amino-4-methylpentan-2-yl)-1-benzyltriazole-4-carboxamide;hydrochloride
CID 119587268
1-benzyl-N-[2-(dimethylamino)-1-phenylethyl]triazole-4-carboxamide
CID 86917770
1-benzyl-N-(2-fluoro-4-methylphenyl)triazole-4-carboxamide
CID 18152232
1-[(4-chlorophenyl)methyl]-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]triazole-4-carboxamide
CID 45249810
1-[(4-chlorophenyl)methyl]-N-[(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]triazole-4-carboxamide
CID 26405167
(E)-3-(1-benzyltriazol-4-yl)-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]prop-2-enamide
CID 9142296

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(1S)-1-(3,4-difluorophenyl)ethyl]triazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-[(1S)-1-(3,4-difluorophenyl)ethyl]triazole-4-carboxamide (CID 51646685) is 1-benzyl-N-[(1S)-1-(3,4-difluorophenyl)ethyl]triazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[(1S)-1-(3,4-difluorophenyl)ethyl]triazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[(1S)-1-(3,4-difluorophenyl)ethyl]triazole-4-carboxamide is C[C@H](NC(=O)c1cn(Cc2ccccc2)nn1)c1ccc(F)c(F)c1.
What is the InChIKey of 1-benzyl-N-[(1S)-1-(3,4-difluorophenyl)ethyl]triazole-4-carboxamide?
The InChIKey is UIBHHRBTHMOCEB-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H16F2N4O/c1-12(14-7-8-15(19)16(20)9-14)21-18(25)17-11-24(23-22-17)10-13-5-3-2-4-6-13/h2-9,11-12H,10H2,1H3,(H,21,25)/t12-/m0/s1.
What are the key properties of 1-benzyl-N-[(1S)-1-(3,4-difluorophenyl)ethyl]triazole-4-carboxamide?
1-benzyl-N-[(1S)-1-(3,4-difluorophenyl)ethyl]triazole-4-carboxamide has a molecular weight of 342.35 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(1S)-1-(3,4-difluorophenyl)ethyl]triazole-4-carboxamide is sourced from PubChem (CID 51646685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).