5-benzyl-N-[4-[5-(3-hydroxy-3-methylbutyl)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide

C27H29N5O2 — CID 154658786

About 5-benzyl-N-[4-[5-(3-hydroxy-3-methylbutyl)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide

5-benzyl-N-[4-[5-(3-hydroxy-3-methylbutyl)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 154658786) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 5-benzyl-N-[4-[5-(3-hydroxy-3-methylbutyl)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-benzyl-N-[4-[5-(3-hydroxy-3-methylbutyl)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide
• PubChem CID: 154658786
• Molecular Formula: C27H29N5O2
• Molecular Weight: 455.56 g/mol
• Exact Mass: 455.23
• IUPAC Name: 5-benzyl-N-[4-[5-(3-hydroxy-3-methylbutyl)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide
• SMILES: Cc1ccc(CCC(C)(C)O)cc1-c1ccnc(NC(=O)c2n[nH]c(Cc3ccccc3)n2)c1
• InChI: InChI=1S/C27H29N5O2/c1-18-9-10-20(11-13-27(2,3)34)15-22(18)21-12-14-28-23(17-21)30-26(33)25-29-24(31-32-25)16-19-7-5-4-6-8-19/h4-10,12,14-15,17,34H,11,13,16H2,1-3H3,(H,28,30,33)(H,29,31,32)
• InChIKey: CPWUSDKXMORZLI-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 103.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.56
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[4-[5-(3-hydroxy-3-methylbutyl)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide?

The IUPAC name of 5-benzyl-N-[4-[5-(3-hydroxy-3-methylbutyl)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide (CID 154658786) is 5-benzyl-N-[4-[5-(3-hydroxy-3-methylbutyl)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for 5-benzyl-N-[4-[5-(3-hydroxy-3-methylbutyl)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide?

The canonical SMILES for 5-benzyl-N-[4-[5-(3-hydroxy-3-methylbutyl)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide is Cc1ccc(CCC(C)(C)O)cc1-c1ccnc(NC(=O)c2n[nH]c(Cc3ccccc3)n2)c1.

What is the InChIKey of 5-benzyl-N-[4-[5-(3-hydroxy-3-methylbutyl)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide?

The InChIKey is CPWUSDKXMORZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2/c1-18-9-10-20(11-13-27(2,3)34)15-22(18)21-12-14-28-23(17-21)30-26(33)25-29-24(31-32-25)16-19-7-5-4-6-8-19/h4-10,12,14-15,17,34H,11,13,16H2,1-3H3,(H,28,30,33)(H,29,31,32).

What are the key properties of 5-benzyl-N-[4-[5-(3-hydroxy-3-methylbutyl)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide?

5-benzyl-N-[4-[5-(3-hydroxy-3-methylbutyl)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 455.56 g/mol, XLogP of 4.72, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzyl-N-[4-[5-(3-hydroxy-3-methylbutyl)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 154658786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).