1-(2-chlorophenyl)-5-methyl-N-[3-(4-methyl-2-oxo-1H-imidazol-3-yl)phenyl]triazole-4-carboxamide

C20H17ClN6O2 — CID 86888977

IUPAC1-(2-chlorophenyl)-5-methyl-N-[3-(4-methyl-2-oxo-1H-imidazol-3-yl)phenyl]triazole-4-carboxamide
SMILESCc1c(C(=O)Nc2cccc(-n3c(C)c[nH]c3=O)c2)nnn1-c1ccccc1Cl
InChIInChI=1S/C20H17ClN6O2/c1-12-11-22-20(29)26(12)15-7-5-6-14(10-15)23-19(28)18-13(2)27(25-24-18)17-9-4-3-8-16(17)21/h3-11H,1-2H3,(H,22,29)(H,23,28)
InChIKeyOXTBPKBWRHMHDH-UHFFFAOYSA-N
MW408.85 g/mol
LogP3.27
Rot. Bonds4

About 1-(2-chlorophenyl)-5-methyl-N-[3-(4-methyl-2-oxo-1H-imidazol-3-yl)phenyl]triazole-4-carboxamide

1-(2-chlorophenyl)-5-methyl-N-[3-(4-methyl-2-oxo-1H-imidazol-3-yl)phenyl]triazole-4-carboxamide (PubChem CID 86888977) has the molecular formula C20H17ClN6O2 and a molecular weight of 408.85 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-5-methyl-N-[3-(4-methyl-2-oxo-1H-imidazol-3-yl)phenyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-chlorophenyl)-5-methyl-N-[3-(4-methyl-2-oxo-1H-imidazol-3-yl)phenyl]triazole-4-carboxamide
PubChem CID86888977
Molecular FormulaC20H17ClN6O2
Molecular Weight408.85 g/mol
Exact Mass408.11
IUPAC Name1-(2-chlorophenyl)-5-methyl-N-[3-(4-methyl-2-oxo-1H-imidazol-3-yl)phenyl]triazole-4-carboxamide
SMILESCc1c(C(=O)Nc2cccc(-n3c(C)c[nH]c3=O)c2)nnn1-c1ccccc1Cl
InChIInChI=1S/C20H17ClN6O2/c1-12-11-22-20(29)26(12)15-7-5-6-14(10-15)23-19(28)18-13(2)27(25-24-18)17-9-4-3-8-16(17)21/h3-11H,1-2H3,(H,22,29)(H,23,28)
InChIKeyOXTBPKBWRHMHDH-UHFFFAOYSA-N
XLogP3.27
TPSA97.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.85
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-5-methyl-N-[3-(4-methyl-2-oxo-1H-imidazol-3-yl)phenyl]triazole-4-carboxamide?
The IUPAC name of 1-(2-chlorophenyl)-5-methyl-N-[3-(4-methyl-2-oxo-1H-imidazol-3-yl)phenyl]triazole-4-carboxamide (CID 86888977) is 1-(2-chlorophenyl)-5-methyl-N-[3-(4-methyl-2-oxo-1H-imidazol-3-yl)phenyl]triazole-4-carboxamide.
What is the SMILES notation for 1-(2-chlorophenyl)-5-methyl-N-[3-(4-methyl-2-oxo-1H-imidazol-3-yl)phenyl]triazole-4-carboxamide?
The canonical SMILES for 1-(2-chlorophenyl)-5-methyl-N-[3-(4-methyl-2-oxo-1H-imidazol-3-yl)phenyl]triazole-4-carboxamide is Cc1c(C(=O)Nc2cccc(-n3c(C)c[nH]c3=O)c2)nnn1-c1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-5-methyl-N-[3-(4-methyl-2-oxo-1H-imidazol-3-yl)phenyl]triazole-4-carboxamide?
The InChIKey is OXTBPKBWRHMHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN6O2/c1-12-11-22-20(29)26(12)15-7-5-6-14(10-15)23-19(28)18-13(2)27(25-24-18)17-9-4-3-8-16(17)21/h3-11H,1-2H3,(H,22,29)(H,23,28).
What are the key properties of 1-(2-chlorophenyl)-5-methyl-N-[3-(4-methyl-2-oxo-1H-imidazol-3-yl)phenyl]triazole-4-carboxamide?
1-(2-chlorophenyl)-5-methyl-N-[3-(4-methyl-2-oxo-1H-imidazol-3-yl)phenyl]triazole-4-carboxamide has a molecular weight of 408.85 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-5-methyl-N-[3-(4-methyl-2-oxo-1H-imidazol-3-yl)phenyl]triazole-4-carboxamide is sourced from PubChem (CID 86888977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).