N-[1-(2-chlorophenyl)ethyl]-1-[(4-fluorophenyl)methyl]triazole-4-carboxamide

C18H16ClFN4O — CID 45167670

IUPACN-[1-(2-chlorophenyl)ethyl]-1-[(4-fluorophenyl)methyl]triazole-4-carboxamide
SMILESCC(NC(=O)c1cn(Cc2ccc(F)cc2)nn1)c1ccccc1Cl
InChIInChI=1S/C18H16ClFN4O/c1-12(15-4-2-3-5-16(15)19)21-18(25)17-11-24(23-22-17)10-13-6-8-14(20)9-7-13/h2-9,11-12H,10H2,1H3,(H,21,25)
InChIKeyGWHWYSZEBQAKNR-UHFFFAOYSA-N
MW358.80 g/mol
LogP3.61
Rot. Bonds5

About N-[1-(2-chlorophenyl)ethyl]-1-[(4-fluorophenyl)methyl]triazole-4-carboxamide

N-[1-(2-chlorophenyl)ethyl]-1-[(4-fluorophenyl)methyl]triazole-4-carboxamide (PubChem CID 45167670) has the molecular formula C18H16ClFN4O and a molecular weight of 358.80 g/mol. Its IUPAC name is N-[1-(2-chlorophenyl)ethyl]-1-[(4-fluorophenyl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(2-chlorophenyl)ethyl]-1-[(4-fluorophenyl)methyl]triazole-4-carboxamide
PubChem CID45167670
Molecular FormulaC18H16ClFN4O
Molecular Weight358.80 g/mol
Exact Mass358.10
IUPAC NameN-[1-(2-chlorophenyl)ethyl]-1-[(4-fluorophenyl)methyl]triazole-4-carboxamide
SMILESCC(NC(=O)c1cn(Cc2ccc(F)cc2)nn1)c1ccccc1Cl
InChIInChI=1S/C18H16ClFN4O/c1-12(15-4-2-3-5-16(15)19)21-18(25)17-11-24(23-22-17)10-13-6-8-14(20)9-7-13/h2-9,11-12H,10H2,1H3,(H,21,25)
InChIKeyGWHWYSZEBQAKNR-UHFFFAOYSA-N
XLogP3.61
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.80
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R)-1-[(1-benzyltriazole-4-carbonyl)amino]-2-(4-chlorophenyl)ethyl]boronic acid
CID 155540444
[(1R)-2-(4-chlorophenyl)-1-[(1-phenyltriazole-4-carbonyl)amino]ethyl]boronic acid
CID 155552083
N-[(2S)-3-(2-chlorophenyl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide
CID 129164663
1-[1-(2-Fluoro-phenyl)-ethyl]-1H-[1,2,3]triazole-4-carboxylic acid (pyridin-4-ylmethyl)-amide
CID 647546
1-(2-Fluoro-benzyl)-1H-[1,2,3]triazole-4-carboxylic acid [2-(4-ethyl-piperazin-1-yl)-ethyl]-amide
CID 649632
N-[2-(dimethylamino)ethyl]-1-[1-(4-fluorophenyl)ethyl]triazole-4-carboxamide
CID 6483908
1-benzyl-N-[(1-benzyltriazol-4-yl)methyl]triazole-4-carboxamide
CID 71661125
N-((1-benzylpiperidin-4-yl)methyl)-1-(2-chlorobenzyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide
CID 42288352
1-benzyl-N-phenyltriazole-4-carboxamide
CID 16063411
US10344025, Example 165
CID 118640565
US10344025, Example 107
CID 118640733
1-cyclopropyl-N-{1-[1-(2-fluorophenyl)ethyl]azetidin-3-yl}-1H-1,2,3-triazole-4-carboxamide
CID 132219952

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chlorophenyl)ethyl]-1-[(4-fluorophenyl)methyl]triazole-4-carboxamide?
The IUPAC name of N-[1-(2-chlorophenyl)ethyl]-1-[(4-fluorophenyl)methyl]triazole-4-carboxamide (CID 45167670) is N-[1-(2-chlorophenyl)ethyl]-1-[(4-fluorophenyl)methyl]triazole-4-carboxamide.
What is the SMILES notation for N-[1-(2-chlorophenyl)ethyl]-1-[(4-fluorophenyl)methyl]triazole-4-carboxamide?
The canonical SMILES for N-[1-(2-chlorophenyl)ethyl]-1-[(4-fluorophenyl)methyl]triazole-4-carboxamide is CC(NC(=O)c1cn(Cc2ccc(F)cc2)nn1)c1ccccc1Cl.
What is the InChIKey of N-[1-(2-chlorophenyl)ethyl]-1-[(4-fluorophenyl)methyl]triazole-4-carboxamide?
The InChIKey is GWHWYSZEBQAKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN4O/c1-12(15-4-2-3-5-16(15)19)21-18(25)17-11-24(23-22-17)10-13-6-8-14(20)9-7-13/h2-9,11-12H,10H2,1H3,(H,21,25).
What are the key properties of N-[1-(2-chlorophenyl)ethyl]-1-[(4-fluorophenyl)methyl]triazole-4-carboxamide?
N-[1-(2-chlorophenyl)ethyl]-1-[(4-fluorophenyl)methyl]triazole-4-carboxamide has a molecular weight of 358.80 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chlorophenyl)ethyl]-1-[(4-fluorophenyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 45167670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).