N-[5-chloro-4-[5-(5-hydroxy-5-methylhexoxy)-2-methylphenyl]-2-pyridinyl]-5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxamide

C29H38ClN5O3 — CID 154658594

About N-[5-chloro-4-[5-(5-hydroxy-5-methylhexoxy)-2-methylphenyl]-2-pyridinyl]-5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxamide

N-[5-chloro-4-[5-(5-hydroxy-5-methylhexoxy)-2-methylphenyl]-2-pyridinyl]-5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxamide (PubChem CID 154658594) has the molecular formula C29H38ClN5O3 and a molecular weight of 540.11 g/mol. Its IUPAC name is N-[5-chloro-4-[5-(5-hydroxy-5-methylhexoxy)-2-methylphenyl]-2-pyridinyl]-5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-chloro-4-[5-(5-hydroxy-5-methylhexoxy)-2-methylphenyl]-2-pyridinyl]-5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxamide
• PubChem CID: 154658594
• Molecular Formula: C29H38ClN5O3
• Molecular Weight: 540.11 g/mol
• Exact Mass: 539.27
• IUPAC Name: N-[5-chloro-4-[5-(5-hydroxy-5-methylhexoxy)-2-methylphenyl]-2-pyridinyl]-5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxamide
• SMILES: Cc1ccc(OCCCCC(C)(C)O)cc1-c1cc(NC(=O)c2n[nH]c(CC3CCCCC3)n2)ncc1Cl
• InChI: InChI=1S/C29H38ClN5O3/c1-19-11-12-21(38-14-8-7-13-29(2,3)37)16-22(19)23-17-25(31-18-24(23)30)33-28(36)27-32-26(34-35-27)15-20-9-5-4-6-10-20/h11-12,16-18,20,37H,4-10,13-15H2,1-3H3,(H,31,33,36)(H,32,34,35)
• InChIKey: VJWHJMPLUGYVHO-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 113.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.11
LogP ≤ 5	6.52
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-[5-chloro-4-[5-(5-hydroxy-5-methylhexoxy)-2-methylphenyl]-2-pyridinyl]-5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxamide?

The IUPAC name of N-[5-chloro-4-[5-(5-hydroxy-5-methylhexoxy)-2-methylphenyl]-2-pyridinyl]-5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxamide (CID 154658594) is N-[5-chloro-4-[5-(5-hydroxy-5-methylhexoxy)-2-methylphenyl]-2-pyridinyl]-5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxamide.

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

The canonical SMILES for N-[5-chloro-4-[5-(5-hydroxy-5-methylhexoxy)-2-methylphenyl]-2-pyridinyl]-5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxamide is Cc1ccc(OCCCCC(C)(C)O)cc1-c1cc(NC(=O)c2n[nH]c(CC3CCCCC3)n2)ncc1Cl.

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

The InChIKey is VJWHJMPLUGYVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClN5O3/c1-19-11-12-21(38-14-8-7-13-29(2,3)37)16-22(19)23-17-25(31-18-24(23)30)33-28(36)27-32-26(34-35-27)15-20-9-5-4-6-10-20/h11-12,16-18,20,37H,4-10,13-15H2,1-3H3,(H,31,33,36)(H,32,34,35).

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

N-[5-chloro-4-[5-(5-hydroxy-5-methylhexoxy)-2-methylphenyl]-2-pyridinyl]-5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 540.11 g/mol, XLogP of 6.52, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-4-[5-(5-hydroxy-5-methylhexoxy)-2-methylphenyl]-2-pyridinyl]-5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 154658594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).