5-(2-chlorophenyl)-N-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide

C30H32ClN5O3 — CID 170036249

About 5-(2-chlorophenyl)-N-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide

5-(2-chlorophenyl)-N-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide (PubChem CID 170036249) has the molecular formula C30H32ClN5O3 and a molecular weight of 546.07 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-N-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-(2-chlorophenyl)-N-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
• PubChem CID: 170036249
• Molecular Formula: C30H32ClN5O3
• Molecular Weight: 546.07 g/mol
• Exact Mass: 545.22
• IUPAC Name: 5-(2-chlorophenyl)-N-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
• SMILES: Cc1ccc(OCCCC(C)(C)O)cc1-c1ccnc(NC(=O)c2nc3n(n2)C(c2ccccc2Cl)CC3)c1
• InChI: InChI=1S/C30H32ClN5O3/c1-19-9-10-21(39-16-6-14-30(2,3)38)18-23(19)20-13-15-32-26(17-20)33-29(37)28-34-27-12-11-25(36(27)35-28)22-7-4-5-8-24(22)31/h4-5,7-10,13,15,17-18,25,38H,6,11-12,14,16H2,1-3H3,(H,32,33,37)
• InChIKey: RLUCVLYSDGIHRM-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 102.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.07
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-N-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide?

The IUPAC name of 5-(2-chlorophenyl)-N-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide (CID 170036249) is 5-(2-chlorophenyl)-N-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide.

What is the SMILES notation for 5-(2-chlorophenyl)-N-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide?

The canonical SMILES for 5-(2-chlorophenyl)-N-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide is Cc1ccc(OCCCC(C)(C)O)cc1-c1ccnc(NC(=O)c2nc3n(n2)C(c2ccccc2Cl)CC3)c1.

What is the InChIKey of 5-(2-chlorophenyl)-N-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide?

The InChIKey is RLUCVLYSDGIHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN5O3/c1-19-9-10-21(39-16-6-14-30(2,3)38)18-23(19)20-13-15-32-26(17-20)33-29(37)28-34-27-12-11-25(36(27)35-28)22-7-4-5-8-24(22)31/h4-5,7-10,13,15,17-18,25,38H,6,11-12,14,16H2,1-3H3,(H,32,33,37).

What are the key properties of 5-(2-chlorophenyl)-N-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide?

5-(2-chlorophenyl)-N-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide has a molecular weight of 546.07 g/mol, XLogP of 6.02, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-chlorophenyl)-N-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide is sourced from PubChem (CID 170036249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).