5-[2-[4-[[5-(2-cyclohexylethyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole

C29H37N7 — CID 19750491

About 5-[2-[4-[[5-(2-cyclohexylethyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole

5-[2-[4-[[5-(2-cyclohexylethyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole (PubChem CID 19750491) has the molecular formula C29H37N7 and a molecular weight of 483.66 g/mol. Its IUPAC name is 5-[2-[4-[[5-(2-cyclohexylethyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole.

Molecular Properties

• Compound Name: 5-[2-[4-[[5-(2-cyclohexylethyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
• PubChem CID: 19750491
• Molecular Formula: C29H37N7
• Molecular Weight: 483.66 g/mol
• Exact Mass: 483.31
• IUPAC Name: 5-[2-[4-[[5-(2-cyclohexylethyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
• SMILES: CCCCCn1nc(CCC2CCCCC2)nc1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C29H37N7/c1-2-3-9-20-36-28(30-27(33-36)19-16-22-10-5-4-6-11-22)21-23-14-17-24(18-15-23)25-12-7-8-13-26(25)29-31-34-35-32-29/h7-8,12-15,17-18,22H,2-6,9-11,16,19-21H2,1H3,(H,31,32,34,35)
• InChIKey: CNNRXTPCISSFTQ-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.66
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
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 5-[2-[4-[[5-(2-cyclohexylethyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole?

The IUPAC name of 5-[2-[4-[[5-(2-cyclohexylethyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole (CID 19750491) is 5-[2-[4-[[5-(2-cyclohexylethyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole.

What is the SMILES notation for 5-[2-[4-[[5-(2-cyclohexylethyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole?

The canonical SMILES for 5-[2-[4-[[5-(2-cyclohexylethyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole is CCCCCn1nc(CCC2CCCCC2)nc1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 5-[2-[4-[[5-(2-cyclohexylethyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole?

The InChIKey is CNNRXTPCISSFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7/c1-2-3-9-20-36-28(30-27(33-36)19-16-22-10-5-4-6-11-22)21-23-14-17-24(18-15-23)25-12-7-8-13-26(25)29-31-34-35-32-29/h7-8,12-15,17-18,22H,2-6,9-11,16,19-21H2,1H3,(H,31,32,34,35).

What are the key properties of 5-[2-[4-[[5-(2-cyclohexylethyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole?

5-[2-[4-[[5-(2-cyclohexylethyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole has a molecular weight of 483.66 g/mol, XLogP of 6.42, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[[5-(2-cyclohexylethyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole is sourced from PubChem (CID 19750491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).