5-cyclopropyl-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methyl-1-phenyl-1,2,4-triazole-3-carboxamide

C23H26N4O3 — CID 86881324

IUPAC5-cyclopropyl-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methyl-1-phenyl-1,2,4-triazole-3-carboxamide
SMILESCOc1cc(C)c(CN(C)C(=O)c2nc(C3CC3)n(-c3ccccc3)n2)cc1OC
InChIInChI=1S/C23H26N4O3/c1-15-12-19(29-3)20(30-4)13-17(15)14-26(2)23(28)21-24-22(16-10-11-16)27(25-21)18-8-6-5-7-9-18/h5-9,12-13,16H,10-11,14H2,1-4H3
InChIKeyYAHLWPDZKPMHGQ-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.74
Rot. Bonds7

About 5-cyclopropyl-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methyl-1-phenyl-1,2,4-triazole-3-carboxamide

5-cyclopropyl-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methyl-1-phenyl-1,2,4-triazole-3-carboxamide (PubChem CID 86881324) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 5-cyclopropyl-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methyl-1-phenyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methyl-1-phenyl-1,2,4-triazole-3-carboxamide
PubChem CID86881324
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name5-cyclopropyl-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methyl-1-phenyl-1,2,4-triazole-3-carboxamide
SMILESCOc1cc(C)c(CN(C)C(=O)c2nc(C3CC3)n(-c3ccccc3)n2)cc1OC
InChIInChI=1S/C23H26N4O3/c1-15-12-19(29-3)20(30-4)13-17(15)14-26(2)23(28)21-24-22(16-10-11-16)27(25-21)18-8-6-5-7-9-18/h5-9,12-13,16H,10-11,14H2,1-4H3
InChIKeyYAHLWPDZKPMHGQ-UHFFFAOYSA-N
XLogP3.74
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methyl-1-phenyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-cyclopropyl-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methyl-1-phenyl-1,2,4-triazole-3-carboxamide (CID 86881324) is 5-cyclopropyl-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methyl-1-phenyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-cyclopropyl-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methyl-1-phenyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-cyclopropyl-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methyl-1-phenyl-1,2,4-triazole-3-carboxamide is COc1cc(C)c(CN(C)C(=O)c2nc(C3CC3)n(-c3ccccc3)n2)cc1OC.
What is the InChIKey of 5-cyclopropyl-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methyl-1-phenyl-1,2,4-triazole-3-carboxamide?
The InChIKey is YAHLWPDZKPMHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-15-12-19(29-3)20(30-4)13-17(15)14-26(2)23(28)21-24-22(16-10-11-16)27(25-21)18-8-6-5-7-9-18/h5-9,12-13,16H,10-11,14H2,1-4H3.
What are the key properties of 5-cyclopropyl-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methyl-1-phenyl-1,2,4-triazole-3-carboxamide?
5-cyclopropyl-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methyl-1-phenyl-1,2,4-triazole-3-carboxamide has a molecular weight of 406.49 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methyl-1-phenyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 86881324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).