N-[4-[2-chloro-5-(4-ethyl-4-hydroxyhexoxy)phenyl]-2-pyridinyl]-5-(cyclopentylmethyl)-1H-1,2,4-triazole-3-carboxamide

C28H36ClN5O3 — CID 154659060

About N-[4-[2-chloro-5-(4-ethyl-4-hydroxyhexoxy)phenyl]-2-pyridinyl]-5-(cyclopentylmethyl)-1H-1,2,4-triazole-3-carboxamide

N-[4-[2-chloro-5-(4-ethyl-4-hydroxyhexoxy)phenyl]-2-pyridinyl]-5-(cyclopentylmethyl)-1H-1,2,4-triazole-3-carboxamide (PubChem CID 154659060) has the molecular formula C28H36ClN5O3 and a molecular weight of 526.08 g/mol. Its IUPAC name is N-[4-[2-chloro-5-(4-ethyl-4-hydroxyhexoxy)phenyl]-2-pyridinyl]-5-(cyclopentylmethyl)-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-chloro-5-(4-ethyl-4-hydroxyhexoxy)phenyl]-2-pyridinyl]-5-(cyclopentylmethyl)-1H-1,2,4-triazole-3-carboxamide
• PubChem CID: 154659060
• Molecular Formula: C28H36ClN5O3
• Molecular Weight: 526.08 g/mol
• Exact Mass: 525.25
• IUPAC Name: N-[4-[2-chloro-5-(4-ethyl-4-hydroxyhexoxy)phenyl]-2-pyridinyl]-5-(cyclopentylmethyl)-1H-1,2,4-triazole-3-carboxamide
• SMILES: CCC(O)(CC)CCCOc1ccc(Cl)c(-c2ccnc(NC(=O)c3n[nH]c(CC4CCCC4)n3)c2)c1
• InChI: InChI=1S/C28H36ClN5O3/c1-3-28(36,4-2)13-7-15-37-21-10-11-23(29)22(18-21)20-12-14-30-24(17-20)32-27(35)26-31-25(33-34-26)16-19-8-5-6-9-19/h10-12,14,17-19,36H,3-9,13,15-16H2,1-2H3,(H,30,32,35)(H,31,33,34)
• InChIKey: VYEXNXQYYLHHFW-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 113.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.08
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-chloro-5-(4-ethyl-4-hydroxyhexoxy)phenyl]-2-pyridinyl]-5-(cyclopentylmethyl)-1H-1,2,4-triazole-3-carboxamide?

The IUPAC name of N-[4-[2-chloro-5-(4-ethyl-4-hydroxyhexoxy)phenyl]-2-pyridinyl]-5-(cyclopentylmethyl)-1H-1,2,4-triazole-3-carboxamide (CID 154659060) is N-[4-[2-chloro-5-(4-ethyl-4-hydroxyhexoxy)phenyl]-2-pyridinyl]-5-(cyclopentylmethyl)-1H-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for N-[4-[2-chloro-5-(4-ethyl-4-hydroxyhexoxy)phenyl]-2-pyridinyl]-5-(cyclopentylmethyl)-1H-1,2,4-triazole-3-carboxamide?

The canonical SMILES for N-[4-[2-chloro-5-(4-ethyl-4-hydroxyhexoxy)phenyl]-2-pyridinyl]-5-(cyclopentylmethyl)-1H-1,2,4-triazole-3-carboxamide is CCC(O)(CC)CCCOc1ccc(Cl)c(-c2ccnc(NC(=O)c3n[nH]c(CC4CCCC4)n3)c2)c1.

What is the InChIKey of N-[4-[2-chloro-5-(4-ethyl-4-hydroxyhexoxy)phenyl]-2-pyridinyl]-5-(cyclopentylmethyl)-1H-1,2,4-triazole-3-carboxamide?

The InChIKey is VYEXNXQYYLHHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN5O3/c1-3-28(36,4-2)13-7-15-37-21-10-11-23(29)22(18-21)20-12-14-30-24(17-20)32-27(35)26-31-25(33-34-26)16-19-8-5-6-9-19/h10-12,14,17-19,36H,3-9,13,15-16H2,1-2H3,(H,30,32,35)(H,31,33,34).

What are the key properties of N-[4-[2-chloro-5-(4-ethyl-4-hydroxyhexoxy)phenyl]-2-pyridinyl]-5-(cyclopentylmethyl)-1H-1,2,4-triazole-3-carboxamide?

N-[4-[2-chloro-5-(4-ethyl-4-hydroxyhexoxy)phenyl]-2-pyridinyl]-5-(cyclopentylmethyl)-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 526.08 g/mol, XLogP of 6.22, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-chloro-5-(4-ethyl-4-hydroxyhexoxy)phenyl]-2-pyridinyl]-5-(cyclopentylmethyl)-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 154659060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).