N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide

C18H16Cl2N4O3 — CID 26466496

IUPACN-(5-chloro-2,4-dimethoxyphenyl)-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
SMILESCOc1cc(OC)c(NC(=O)c2nc(C)n(-c3ccc(Cl)cc3)n2)cc1Cl
InChIInChI=1S/C18H16Cl2N4O3/c1-10-21-17(23-24(10)12-6-4-11(19)5-7-12)18(25)22-14-8-13(20)15(26-2)9-16(14)27-3/h4-9H,1-3H3,(H,22,25)
InChIKeyQMMVWGBIFZHBEB-UHFFFAOYSA-N
MW407.26 g/mol
LogP4.15
Rot. Bonds5

About N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide

N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide (PubChem CID 26466496) has the molecular formula C18H16Cl2N4O3 and a molecular weight of 407.26 g/mol. Its IUPAC name is N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2,4-dimethoxyphenyl)-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
PubChem CID26466496
Molecular FormulaC18H16Cl2N4O3
Molecular Weight407.26 g/mol
Exact Mass406.06
IUPAC NameN-(5-chloro-2,4-dimethoxyphenyl)-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
SMILESCOc1cc(OC)c(NC(=O)c2nc(C)n(-c3ccc(Cl)cc3)n2)cc1Cl
InChIInChI=1S/C18H16Cl2N4O3/c1-10-21-17(23-24(10)12-6-4-11(19)5-7-12)18(25)22-14-8-13(20)15(26-2)9-16(14)27-3/h4-9H,1-3H3,(H,22,25)
InChIKeyQMMVWGBIFZHBEB-UHFFFAOYSA-N
XLogP4.15
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.26
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide (CID 26466496) is N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide is COc1cc(OC)c(NC(=O)c2nc(C)n(-c3ccc(Cl)cc3)n2)cc1Cl.
What is the InChIKey of N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The InChIKey is QMMVWGBIFZHBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N4O3/c1-10-21-17(23-24(10)12-6-4-11(19)5-7-12)18(25)22-14-8-13(20)15(26-2)9-16(14)27-3/h4-9H,1-3H3,(H,22,25).
What are the key properties of N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide has a molecular weight of 407.26 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 26466496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).