1-[(4-chlorophenyl)methyl]-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide

C19H16ClF3N4O — CID 42160017

IUPAC1-[(4-chlorophenyl)methyl]-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
SMILESCN(Cc1cccc(C(F)(F)F)c1)C(=O)c1cn(Cc2ccc(Cl)cc2)nn1
InChIInChI=1S/C19H16ClF3N4O/c1-26(10-14-3-2-4-15(9-14)19(21,22)23)18(28)17-12-27(25-24-17)11-13-5-7-16(20)8-6-13/h2-9,12H,10-11H2,1H3
InChIKeyICTIOTRHQKMMKW-UHFFFAOYSA-N
MW408.81 g/mol
LogP4.27
Rot. Bonds5

About 1-[(4-chlorophenyl)methyl]-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide

1-[(4-chlorophenyl)methyl]-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide (PubChem CID 42160017) has the molecular formula C19H16ClF3N4O and a molecular weight of 408.81 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
PubChem CID42160017
Molecular FormulaC19H16ClF3N4O
Molecular Weight408.81 g/mol
Exact Mass408.10
IUPAC Name1-[(4-chlorophenyl)methyl]-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
SMILESCN(Cc1cccc(C(F)(F)F)c1)C(=O)c1cn(Cc2ccc(Cl)cc2)nn1
InChIInChI=1S/C19H16ClF3N4O/c1-26(10-14-3-2-4-15(9-14)19(21,22)23)18(28)17-12-27(25-24-17)11-13-5-7-16(20)8-6-13/h2-9,12H,10-11H2,1H3
InChIKeyICTIOTRHQKMMKW-UHFFFAOYSA-N
XLogP4.27
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.81
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-N-[(3,4-dichlorophenyl)methyl]-N-methyltriazole-4-carboxamide
CID 18152841
N-methyl-1-[[(2S)-oxolan-2-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
CID 42195701
N-[(4-chlorophenyl)methyl]-1-ethyl-N-methyltriazole-4-carboxamide
CID 138027536
1-benzyl-N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 134003826
N-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
CID 25278674
N-methyl-N-(4-morpholin-4-ylbutyl)-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
CID 28731341
1-[(4-chlorophenyl)methyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]triazole-4-carboxamide
CID 56905401
azepan-1-yl-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone
CID 42189413
3-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 86970017
1-[(4-chlorophenyl)methyl]-N-methyl-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]triazole-4-carboxamide
CID 56900034
1-[(2-fluorophenyl)methyl]-N-methyl-N-[(4-methylphenyl)methyl]triazole-4-carboxamide
CID 25449687
N-(2-hydroxyethyl)-N-methyl-1-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]triazole-4-carboxamide
CID 42328322

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide (CID 42160017) is 1-[(4-chlorophenyl)methyl]-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide is CN(Cc1cccc(C(F)(F)F)c1)C(=O)c1cn(Cc2ccc(Cl)cc2)nn1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide?
The InChIKey is ICTIOTRHQKMMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N4O/c1-26(10-14-3-2-4-15(9-14)19(21,22)23)18(28)17-12-27(25-24-17)11-13-5-7-16(20)8-6-13/h2-9,12H,10-11H2,1H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide?
1-[(4-chlorophenyl)methyl]-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide has a molecular weight of 408.81 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 42160017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).