5-[1-[4-[[3,5-bis(2-methylpropyl)-1,2,4-triazol-1-yl]methyl]phenyl]-5-pentylpyrrol-2-yl]-2H-tetrazole

C27H38N8 — CID 18995170

About 5-[1-[4-[[3,5-bis(2-methylpropyl)-1,2,4-triazol-1-yl]methyl]phenyl]-5-pentylpyrrol-2-yl]-2H-tetrazole

5-[1-[4-[[3,5-bis(2-methylpropyl)-1,2,4-triazol-1-yl]methyl]phenyl]-5-pentylpyrrol-2-yl]-2H-tetrazole (PubChem CID 18995170) has the molecular formula C27H38N8 and a molecular weight of 474.66 g/mol. Its IUPAC name is 5-[1-[4-[[3,5-bis(2-methylpropyl)-1,2,4-triazol-1-yl]methyl]phenyl]-5-pentylpyrrol-2-yl]-2H-tetrazole.

Molecular Properties

• Compound Name: 5-[1-[4-[[3,5-bis(2-methylpropyl)-1,2,4-triazol-1-yl]methyl]phenyl]-5-pentylpyrrol-2-yl]-2H-tetrazole
• PubChem CID: 18995170
• Molecular Formula: C27H38N8
• Molecular Weight: 474.66 g/mol
• Exact Mass: 474.32
• IUPAC Name: 5-[1-[4-[[3,5-bis(2-methylpropyl)-1,2,4-triazol-1-yl]methyl]phenyl]-5-pentylpyrrol-2-yl]-2H-tetrazole
• SMILES: CCCCCc1ccc(-c2nn[nH]n2)n1-c1ccc(Cn2nc(CC(C)C)nc2CC(C)C)cc1
• InChI: InChI=1S/C27H38N8/c1-6-7-8-9-22-14-15-24(27-29-32-33-30-27)35(22)23-12-10-21(11-13-23)18-34-26(17-20(4)5)28-25(31-34)16-19(2)3/h10-15,19-20H,6-9,16-18H2,1-5H3,(H,29,30,32,33)
• InChIKey: GURWWZCBUXFXCW-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 90.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.66
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
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-[1-[4-[[3,5-bis(2-methylpropyl)-1,2,4-triazol-1-yl]methyl]phenyl]-5-pentylpyrrol-2-yl]-2H-tetrazole?

The IUPAC name of 5-[1-[4-[[3,5-bis(2-methylpropyl)-1,2,4-triazol-1-yl]methyl]phenyl]-5-pentylpyrrol-2-yl]-2H-tetrazole (CID 18995170) is 5-[1-[4-[[3,5-bis(2-methylpropyl)-1,2,4-triazol-1-yl]methyl]phenyl]-5-pentylpyrrol-2-yl]-2H-tetrazole.

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

The canonical SMILES for 5-[1-[4-[[3,5-bis(2-methylpropyl)-1,2,4-triazol-1-yl]methyl]phenyl]-5-pentylpyrrol-2-yl]-2H-tetrazole is CCCCCc1ccc(-c2nn[nH]n2)n1-c1ccc(Cn2nc(CC(C)C)nc2CC(C)C)cc1.

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

The InChIKey is GURWWZCBUXFXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N8/c1-6-7-8-9-22-14-15-24(27-29-32-33-30-27)35(22)23-12-10-21(11-13-23)18-34-26(17-20(4)5)28-25(31-34)16-19(2)3/h10-15,19-20H,6-9,16-18H2,1-5H3,(H,29,30,32,33).

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

5-[1-[4-[[3,5-bis(2-methylpropyl)-1,2,4-triazol-1-yl]methyl]phenyl]-5-pentylpyrrol-2-yl]-2H-tetrazole has a molecular weight of 474.66 g/mol, XLogP of 5.43, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[4-[[3,5-bis(2-methylpropyl)-1,2,4-triazol-1-yl]methyl]phenyl]-5-pentylpyrrol-2-yl]-2H-tetrazole is sourced from PubChem (CID 18995170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).