1-[(4-chlorophenyl)methyl]-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]triazole-4-carboxamide

C20H17ClN6O2 — CID 45249810

IUPAC1-[(4-chlorophenyl)methyl]-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]triazole-4-carboxamide
SMILESCC(NC(=O)c1cn(Cc2ccc(Cl)cc2)nn1)c1nc(-c2ccccc2)no1
InChIInChI=1S/C20H17ClN6O2/c1-13(20-23-18(25-29-20)15-5-3-2-4-6-15)22-19(28)17-12-27(26-24-17)11-14-7-9-16(21)10-8-14/h2-10,12-13H,11H2,1H3,(H,22,28)
InChIKeyQCGJRXKRCHMKMZ-UHFFFAOYSA-N
MW408.85 g/mol
LogP3.52
Rot. Bonds6

About 1-[(4-chlorophenyl)methyl]-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]triazole-4-carboxamide

1-[(4-chlorophenyl)methyl]-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]triazole-4-carboxamide (PubChem CID 45249810) has the molecular formula C20H17ClN6O2 and a molecular weight of 408.85 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]triazole-4-carboxamide
PubChem CID45249810
Molecular FormulaC20H17ClN6O2
Molecular Weight408.85 g/mol
Exact Mass408.11
IUPAC Name1-[(4-chlorophenyl)methyl]-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]triazole-4-carboxamide
SMILESCC(NC(=O)c1cn(Cc2ccc(Cl)cc2)nn1)c1nc(-c2ccccc2)no1
InChIInChI=1S/C20H17ClN6O2/c1-13(20-23-18(25-29-20)15-5-3-2-4-6-15)22-19(28)17-12-27(26-24-17)11-14-7-9-16(21)10-8-14/h2-10,12-13H,11H2,1H3,(H,22,28)
InChIKeyQCGJRXKRCHMKMZ-UHFFFAOYSA-N
XLogP3.52
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.85
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(4-chlorophenyl)methyl]-N-[(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]triazole-4-carboxamide
CID 26405167
1-benzyl-N-[(1S)-1-(3,4-difluorophenyl)ethyl]triazole-4-carboxamide
CID 51646685
2-(4-chlorophenoxy)-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]acetamide
CID 91634959
N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]furan-2-carboxamide
CID 6459013
1-benzyl-N-[(1R)-1-(2-methoxyphenyl)ethyl]triazole-4-carboxamide
CID 51647259
N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-methoxybenzamide
CID 17101518
2,2-dimethyl-N-[(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]propanamide
CID 7449710
1-[(4-chlorophenyl)methyl]-N-[(S)-(4-fluorophenyl)-pyridin-4-ylmethyl]triazole-4-carboxamide
CID 26393289
N-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 17101424
3-[[(1S)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]carbamoyl]pyrazine-2-carboxylic acid
CID 95858995
N-[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2,5-difluorobenzamide
CID 95782686
2-(4-chlorophenoxy)-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]acetamide
CID 83279735

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]triazole-4-carboxamide?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]triazole-4-carboxamide (CID 45249810) is 1-[(4-chlorophenyl)methyl]-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]triazole-4-carboxamide?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]triazole-4-carboxamide is CC(NC(=O)c1cn(Cc2ccc(Cl)cc2)nn1)c1nc(-c2ccccc2)no1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]triazole-4-carboxamide?
The InChIKey is QCGJRXKRCHMKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN6O2/c1-13(20-23-18(25-29-20)15-5-3-2-4-6-15)22-19(28)17-12-27(26-24-17)11-14-7-9-16(21)10-8-14/h2-10,12-13H,11H2,1H3,(H,22,28).
What are the key properties of 1-[(4-chlorophenyl)methyl]-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]triazole-4-carboxamide?
1-[(4-chlorophenyl)methyl]-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]triazole-4-carboxamide has a molecular weight of 408.85 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]triazole-4-carboxamide is sourced from PubChem (CID 45249810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).