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

C21H19ClN6O2 — CID 78902007

IUPAC1-(4-chlorophenyl)-5-methyl-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)Nc2ccc(OCc3nccn3C)cc2)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C21H19ClN6O2/c1-14-24-20(26-28(14)17-7-3-15(22)4-8-17)21(29)25-16-5-9-18(10-6-16)30-13-19-23-11-12-27(19)2/h3-12H,13H2,1-2H3,(H,25,29)
InChIKeyPIGSGGQSYDBSSQ-UHFFFAOYSA-N
MW422.88 g/mol
LogP3.79
Rot. Bonds6

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

1-(4-chlorophenyl)-5-methyl-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-1,2,4-triazole-3-carboxamide (PubChem CID 78902007) has the molecular formula C21H19ClN6O2 and a molecular weight of 422.88 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-methyl-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-methyl-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-1,2,4-triazole-3-carboxamide
PubChem CID78902007
Molecular FormulaC21H19ClN6O2
Molecular Weight422.88 g/mol
Exact Mass422.13
IUPAC Name1-(4-chlorophenyl)-5-methyl-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)Nc2ccc(OCc3nccn3C)cc2)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C21H19ClN6O2/c1-14-24-20(26-28(14)17-7-3-15(22)4-8-17)21(29)25-16-5-9-18(10-6-16)30-13-19-23-11-12-27(19)2/h3-12H,13H2,1-2H3,(H,25,29)
InChIKeyPIGSGGQSYDBSSQ-UHFFFAOYSA-N
XLogP3.79
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.88
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-methyl-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-5-methyl-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-1,2,4-triazole-3-carboxamide (CID 78902007) is 1-(4-chlorophenyl)-5-methyl-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-5-methyl-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-5-methyl-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-1,2,4-triazole-3-carboxamide is Cc1nc(C(=O)Nc2ccc(OCc3nccn3C)cc2)nn1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-5-methyl-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is PIGSGGQSYDBSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6O2/c1-14-24-20(26-28(14)17-7-3-15(22)4-8-17)21(29)25-16-5-9-18(10-6-16)30-13-19-23-11-12-27(19)2/h3-12H,13H2,1-2H3,(H,25,29).
What are the key properties of 1-(4-chlorophenyl)-5-methyl-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-1,2,4-triazole-3-carboxamide?
1-(4-chlorophenyl)-5-methyl-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 422.88 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-methyl-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 78902007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).