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

C21H23ClN4O2 — CID 99817254

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

1-(4-chlorophenyl)-5-methyl-N-[2-methyl-3-(propan-2-yloxymethyl)phenyl]-1,2,4-triazole-3-carboxamide (PubChem CID 99817254) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-methyl-N-[2-methyl-3-(propan-2-yloxymethyl)phenyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-5-methyl-N-[2-methyl-3-(propan-2-yloxymethyl)phenyl]-1,2,4-triazole-3-carboxamide
• PubChem CID: 99817254
• Molecular Formula: C21H23ClN4O2
• Molecular Weight: 398.89 g/mol
• Exact Mass: 398.15
• IUPAC Name: 1-(4-chlorophenyl)-5-methyl-N-[2-methyl-3-(propan-2-yloxymethyl)phenyl]-1,2,4-triazole-3-carboxamide
• SMILES: Cc1c(COC(C)C)cccc1NC(=O)c1nc(C)n(-c2ccc(Cl)cc2)n1
• InChI: InChI=1S/C21H23ClN4O2/c1-13(2)28-12-16-6-5-7-19(14(16)3)24-21(27)20-23-15(4)26(25-20)18-10-8-17(22)9-11-18/h5-11,13H,12H2,1-4H3,(H,24,27)
• InChIKey: RHHITPQNLIIYGW-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.89
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-methyl-N-[2-methyl-3-(propan-2-yloxymethyl)phenyl]-1,2,4-triazole-3-carboxamide?

The IUPAC name of 1-(4-chlorophenyl)-5-methyl-N-[2-methyl-3-(propan-2-yloxymethyl)phenyl]-1,2,4-triazole-3-carboxamide (CID 99817254) is 1-(4-chlorophenyl)-5-methyl-N-[2-methyl-3-(propan-2-yloxymethyl)phenyl]-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for 1-(4-chlorophenyl)-5-methyl-N-[2-methyl-3-(propan-2-yloxymethyl)phenyl]-1,2,4-triazole-3-carboxamide?

The canonical SMILES for 1-(4-chlorophenyl)-5-methyl-N-[2-methyl-3-(propan-2-yloxymethyl)phenyl]-1,2,4-triazole-3-carboxamide is Cc1c(COC(C)C)cccc1NC(=O)c1nc(C)n(-c2ccc(Cl)cc2)n1.

What is the InChIKey of 1-(4-chlorophenyl)-5-methyl-N-[2-methyl-3-(propan-2-yloxymethyl)phenyl]-1,2,4-triazole-3-carboxamide?

The InChIKey is RHHITPQNLIIYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2/c1-13(2)28-12-16-6-5-7-19(14(16)3)24-21(27)20-23-15(4)26(25-20)18-10-8-17(22)9-11-18/h5-11,13H,12H2,1-4H3,(H,24,27).

What are the key properties of 1-(4-chlorophenyl)-5-methyl-N-[2-methyl-3-(propan-2-yloxymethyl)phenyl]-1,2,4-triazole-3-carboxamide?

1-(4-chlorophenyl)-5-methyl-N-[2-methyl-3-(propan-2-yloxymethyl)phenyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 398.89 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-5-methyl-N-[2-methyl-3-(propan-2-yloxymethyl)phenyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 99817254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).