(3-pentylcyclohexyl)-[1-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]methanone

C27H32N8O — CID 54529279

About (3-pentylcyclohexyl)-[1-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]methanone

(3-pentylcyclohexyl)-[1-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]methanone (PubChem CID 54529279) has the molecular formula C27H32N8O and a molecular weight of 484.61 g/mol. Its IUPAC name is (3-pentylcyclohexyl)-[1-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]methanone.

Molecular Properties

• Compound Name: (3-pentylcyclohexyl)-[1-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]methanone
• PubChem CID: 54529279
• Molecular Formula: C27H32N8O
• Molecular Weight: 484.61 g/mol
• Exact Mass: 484.27
• IUPAC Name: (3-pentylcyclohexyl)-[1-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]methanone
• SMILES: CCCCCC1CCCC(C(=O)c2ncn(Cc3ccc(-c4cccnc4-c4nn[nH]n4)cc3)n2)C1
• InChI: InChI=1S/C27H32N8O/c1-2-3-4-7-19-8-5-9-22(16-19)25(36)27-29-18-35(32-27)17-20-11-13-21(14-12-20)23-10-6-15-28-24(23)26-30-33-34-31-26/h6,10-15,18-19,22H,2-5,7-9,16-17H2,1H3,(H,30,31,33,34)
• InChIKey: YVIOTVYRGGEUIV-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 115.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.61
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-pentylcyclohexyl)-[1-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]methanone?

The IUPAC name of (3-pentylcyclohexyl)-[1-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]methanone (CID 54529279) is (3-pentylcyclohexyl)-[1-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]methanone.

What is the SMILES notation for (3-pentylcyclohexyl)-[1-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]methanone?

The canonical SMILES for (3-pentylcyclohexyl)-[1-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]methanone is CCCCCC1CCCC(C(=O)c2ncn(Cc3ccc(-c4cccnc4-c4nn[nH]n4)cc3)n2)C1.

What is the InChIKey of (3-pentylcyclohexyl)-[1-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]methanone?

The InChIKey is YVIOTVYRGGEUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O/c1-2-3-4-7-19-8-5-9-22(16-19)25(36)27-29-18-35(32-27)17-20-11-13-21(14-12-20)23-10-6-15-28-24(23)26-30-33-34-31-26/h6,10-15,18-19,22H,2-5,7-9,16-17H2,1H3,(H,30,31,33,34).

What are the key properties of (3-pentylcyclohexyl)-[1-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]methanone?

(3-pentylcyclohexyl)-[1-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]methanone has a molecular weight of 484.61 g/mol, XLogP of 5.14, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3-pentylcyclohexyl)-[1-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]methanone is sourced from PubChem (CID 54529279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).