5-benzyl-N-[4-(2-methyl-5-octoxyphenyl)-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide

C30H35N5O2 — CID 154658619

About 5-benzyl-N-[4-(2-methyl-5-octoxyphenyl)-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide

5-benzyl-N-[4-(2-methyl-5-octoxyphenyl)-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 154658619) has the molecular formula C30H35N5O2 and a molecular weight of 497.64 g/mol. Its IUPAC name is 5-benzyl-N-[4-(2-methyl-5-octoxyphenyl)-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-benzyl-N-[4-(2-methyl-5-octoxyphenyl)-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide
• PubChem CID: 154658619
• Molecular Formula: C30H35N5O2
• Molecular Weight: 497.64 g/mol
• Exact Mass: 497.28
• IUPAC Name: 5-benzyl-N-[4-(2-methyl-5-octoxyphenyl)-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide
• SMILES: CCCCCCCCOc1ccc(C)c(-c2ccnc(NC(=O)c3n[nH]c(Cc4ccccc4)n3)c2)c1
• InChI: InChI=1S/C30H35N5O2/c1-3-4-5-6-7-11-18-37-25-15-14-22(2)26(21-25)24-16-17-31-27(20-24)33-30(36)29-32-28(34-35-29)19-23-12-9-8-10-13-23/h8-10,12-17,20-21H,3-7,11,18-19H2,1-2H3,(H,31,33,36)(H,32,34,35)
• InChIKey: CVHJOZUXJPOPOZ-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.64
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-benzyl-N-[4-(2-methyl-5-octoxyphenyl)-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide (CID 154658619) is 5-benzyl-N-[4-(2-methyl-5-octoxyphenyl)-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide.

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

The canonical SMILES for 5-benzyl-N-[4-(2-methyl-5-octoxyphenyl)-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide is CCCCCCCCOc1ccc(C)c(-c2ccnc(NC(=O)c3n[nH]c(Cc4ccccc4)n3)c2)c1.

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

The InChIKey is CVHJOZUXJPOPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O2/c1-3-4-5-6-7-11-18-37-25-15-14-22(2)26(21-25)24-16-17-31-27(20-24)33-30(36)29-32-28(34-35-29)19-23-12-9-8-10-13-23/h8-10,12-17,20-21H,3-7,11,18-19H2,1-2H3,(H,31,33,36)(H,32,34,35).

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

5-benzyl-N-[4-(2-methyl-5-octoxyphenyl)-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 497.64 g/mol, XLogP of 6.76, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzyl-N-[4-(2-methyl-5-octoxyphenyl)-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 154658619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).