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

C20H20ClN5O2 — CID 78875854

IUPAC1-(4-chlorophenyl)-5-methyl-N-[3-(propylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxamide
SMILESCCCNC(=O)c1cccc(NC(=O)c2nc(C)n(-c3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C20H20ClN5O2/c1-3-11-22-19(27)14-5-4-6-16(12-14)24-20(28)18-23-13(2)26(25-18)17-9-7-15(21)8-10-17/h4-10,12H,3,11H2,1-2H3,(H,22,27)(H,24,28)
InChIKeyOACNBLIPOFXATP-UHFFFAOYSA-N
MW397.87 g/mol
LogP3.62
Rot. Bonds6

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

1-(4-chlorophenyl)-5-methyl-N-[3-(propylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxamide (PubChem CID 78875854) has the molecular formula C20H20ClN5O2 and a molecular weight of 397.87 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-methyl-N-[3-(propylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-methyl-N-[3-(propylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxamide
PubChem CID78875854
Molecular FormulaC20H20ClN5O2
Molecular Weight397.87 g/mol
Exact Mass397.13
IUPAC Name1-(4-chlorophenyl)-5-methyl-N-[3-(propylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxamide
SMILESCCCNC(=O)c1cccc(NC(=O)c2nc(C)n(-c3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C20H20ClN5O2/c1-3-11-22-19(27)14-5-4-6-16(12-14)24-20(28)18-23-13(2)26(25-18)17-9-7-15(21)8-10-17/h4-10,12H,3,11H2,1-2H3,(H,22,27)(H,24,28)
InChIKeyOACNBLIPOFXATP-UHFFFAOYSA-N
XLogP3.62
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.87
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(tert-butylcarbamoyl)phenyl]-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 78890975
1-(4-chlorophenyl)-5-methyl-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxamide
CID 78885968
1-(4-chlorophenyl)-N-[4-(dipropylcarbamoyl)phenyl]-5-methyl-1,2,4-triazole-3-carboxamide
CID 78891410
5,7-dimethyl-N-[3-(propylcarbamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 46485618
1-(4-chlorophenyl)-N-[2-(2,6-difluorophenyl)ethyl]-5-methyl-1,2,4-triazole-3-carboxamide
CID 78892564
1-(4-chlorophenyl)-N-(2-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 15944333
1-(4-chlorophenyl)-N-[4-(cyclopropylcarbamoyl)phenyl]-5-methyl-1,2,4-triazole-3-carboxamide
CID 24587148
1-(4-chlorophenyl)-N-(3-hydroxybutyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 111433492
N-(3-acetamido-2-methylphenyl)-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 86922095
N-butyl-3-[[2-(4-chloroanilino)acetyl]amino]benzamide
CID 54810309
3-fluoro-4-methyl-N-[3-(propylcarbamoyl)phenyl]benzamide
CID 46465371
2-chloro-N-[3-(propylcarbamoyl)phenyl]furan-3-carboxamide
CID 106685876

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-methyl-N-[3-(propylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-5-methyl-N-[3-(propylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxamide (CID 78875854) is 1-(4-chlorophenyl)-5-methyl-N-[3-(propylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-5-methyl-N-[3-(propylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-5-methyl-N-[3-(propylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxamide is CCCNC(=O)c1cccc(NC(=O)c2nc(C)n(-c3ccc(Cl)cc3)n2)c1.
What is the InChIKey of 1-(4-chlorophenyl)-5-methyl-N-[3-(propylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is OACNBLIPOFXATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O2/c1-3-11-22-19(27)14-5-4-6-16(12-14)24-20(28)18-23-13(2)26(25-18)17-9-7-15(21)8-10-17/h4-10,12H,3,11H2,1-2H3,(H,22,27)(H,24,28).
What are the key properties of 1-(4-chlorophenyl)-5-methyl-N-[3-(propylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxamide?
1-(4-chlorophenyl)-5-methyl-N-[3-(propylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 397.87 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-methyl-N-[3-(propylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 78875854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).