N-benzyl-N-(2-hydroxyethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide

C20H19F3N4O2 — CID 25457991

IUPACN-benzyl-N-(2-hydroxyethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
SMILESO=C(c1cn(Cc2ccccc2C(F)(F)F)nn1)N(CCO)Cc1ccccc1
InChIInChI=1S/C20H19F3N4O2/c21-20(22,23)17-9-5-4-8-16(17)13-27-14-18(24-25-27)19(29)26(10-11-28)12-15-6-2-1-3-7-15/h1-9,14,28H,10-13H2
InChIKeyXZKKVOFUEGFUOW-UHFFFAOYSA-N
MW404.39 g/mol
LogP2.98
Rot. Bonds7

About N-benzyl-N-(2-hydroxyethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide

N-benzyl-N-(2-hydroxyethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide (PubChem CID 25457991) has the molecular formula C20H19F3N4O2 and a molecular weight of 404.39 g/mol. Its IUPAC name is N-benzyl-N-(2-hydroxyethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-(2-hydroxyethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
PubChem CID25457991
Molecular FormulaC20H19F3N4O2
Molecular Weight404.39 g/mol
Exact Mass404.15
IUPAC NameN-benzyl-N-(2-hydroxyethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
SMILESO=C(c1cn(Cc2ccccc2C(F)(F)F)nn1)N(CCO)Cc1ccccc1
InChIInChI=1S/C20H19F3N4O2/c21-20(22,23)17-9-5-4-8-16(17)13-27-14-18(24-25-27)19(29)26(10-11-28)12-15-6-2-1-3-7-15/h1-9,14,28H,10-13H2
InChIKeyXZKKVOFUEGFUOW-UHFFFAOYSA-N
XLogP2.98
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-N-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide
CID 25368105
N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1-[[2-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
CID 56911700
2-[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]ethanol
CID 55066755
N-cyclohexyl-N-prop-2-ynyl-1-[[2-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
CID 25446260
N-ethyl-1-[(3-fluorophenyl)methyl]-N-(2-hydroxyethyl)triazole-4-carboxamide
CID 109468181
1-benzyl-N-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)triazole-4-carboxamide
CID 86824246
N-benzyl-N-(2-hydroxyethyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 84557818
N-benzyl-N-cyclopropyl-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 46547209
N-benzyl-1-[(4-chlorophenyl)methyl]-N-(cyclopropylmethyl)triazole-4-carboxamide
CID 26406270
1-benzyl-N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 134003826
1-[(2-fluorophenyl)methyl]-N-methyl-N-[(4-methylphenyl)methyl]triazole-4-carboxamide
CID 25449687
[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone
CID 42287586

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(2-hydroxyethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide?
The IUPAC name of N-benzyl-N-(2-hydroxyethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide (CID 25457991) is N-benzyl-N-(2-hydroxyethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide.
What is the SMILES notation for N-benzyl-N-(2-hydroxyethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide?
The canonical SMILES for N-benzyl-N-(2-hydroxyethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide is O=C(c1cn(Cc2ccccc2C(F)(F)F)nn1)N(CCO)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-(2-hydroxyethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide?
The InChIKey is XZKKVOFUEGFUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O2/c21-20(22,23)17-9-5-4-8-16(17)13-27-14-18(24-25-27)19(29)26(10-11-28)12-15-6-2-1-3-7-15/h1-9,14,28H,10-13H2.
What are the key properties of N-benzyl-N-(2-hydroxyethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide?
N-benzyl-N-(2-hydroxyethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide has a molecular weight of 404.39 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(2-hydroxyethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 25457991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).