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

C27H29N5O3 — CID 154659059

IUPAC5-benzyl-N-[4-[5-(5-hydroxypentoxy)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide
SMILESCc1ccc(OCCCCCO)cc1-c1ccnc(NC(=O)c2n[nH]c(Cc3ccccc3)n2)c1
InChIInChI=1S/C27H29N5O3/c1-19-10-11-22(35-15-7-3-6-14-33)18-23(19)21-12-13-28-24(17-21)30-27(34)26-29-25(31-32-26)16-20-8-4-2-5-9-20/h2,4-5,8-13,17-18,33H,3,6-7,14-16H2,1H3,(H,28,30,34)(H,29,31,32)
InChIKeyABPDCIKRALHWCB-UHFFFAOYSA-N
MW471.56 g/mol
LogP4.56
Rot. Bonds11

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

5-benzyl-N-[4-[5-(5-hydroxypentoxy)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 154659059) has the molecular formula C27H29N5O3 and a molecular weight of 471.56 g/mol. Its IUPAC name is 5-benzyl-N-[4-[5-(5-hydroxypentoxy)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[4-[5-(5-hydroxypentoxy)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID154659059
Molecular FormulaC27H29N5O3
Molecular Weight471.56 g/mol
Exact Mass471.23
IUPAC Name5-benzyl-N-[4-[5-(5-hydroxypentoxy)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide
SMILESCc1ccc(OCCCCCO)cc1-c1ccnc(NC(=O)c2n[nH]c(Cc3ccccc3)n2)c1
InChIInChI=1S/C27H29N5O3/c1-19-10-11-22(35-15-7-3-6-14-33)18-23(19)21-12-13-28-24(17-21)30-27(34)26-29-25(31-32-26)16-20-8-4-2-5-9-20/h2,4-5,8-13,17-18,33H,3,6-7,14-16H2,1H3,(H,28,30,34)(H,29,31,32)
InChIKeyABPDCIKRALHWCB-UHFFFAOYSA-N
XLogP4.56
TPSA113.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-benzyl-N-[4-[5-(5-hydroxypentoxy)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[4-[5-(5-hydroxypentoxy)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-benzyl-N-[4-[5-(5-hydroxypentoxy)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide (CID 154659059) is 5-benzyl-N-[4-[5-(5-hydroxypentoxy)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-benzyl-N-[4-[5-(5-hydroxypentoxy)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-benzyl-N-[4-[5-(5-hydroxypentoxy)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide is Cc1ccc(OCCCCCO)cc1-c1ccnc(NC(=O)c2n[nH]c(Cc3ccccc3)n2)c1.
What is the InChIKey of 5-benzyl-N-[4-[5-(5-hydroxypentoxy)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is ABPDCIKRALHWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3/c1-19-10-11-22(35-15-7-3-6-14-33)18-23(19)21-12-13-28-24(17-21)30-27(34)26-29-25(31-32-26)16-20-8-4-2-5-9-20/h2,4-5,8-13,17-18,33H,3,6-7,14-16H2,1H3,(H,28,30,34)(H,29,31,32).
What are the key properties of 5-benzyl-N-[4-[5-(5-hydroxypentoxy)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide?
5-benzyl-N-[4-[5-(5-hydroxypentoxy)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 471.56 g/mol, XLogP of 4.56, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[4-[5-(5-hydroxypentoxy)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 154659059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).