[4-[4-[[5-butyl-3-(1,1-dimethoxybutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-pyridinyl] hydrogen carbonate

C25H32N4O5 — CID 67751153

About [4-[4-[[5-butyl-3-(1,1-dimethoxybutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-pyridinyl] hydrogen carbonate

[4-[4-[[5-butyl-3-(1,1-dimethoxybutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-pyridinyl] hydrogen carbonate (PubChem CID 67751153) has the molecular formula C25H32N4O5 and a molecular weight of 468.55 g/mol. Its IUPAC name is [4-[4-[[5-butyl-3-(1,1-dimethoxybutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-pyridinyl] hydrogen carbonate.

Molecular Properties

• Compound Name: [4-[4-[[5-butyl-3-(1,1-dimethoxybutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-pyridinyl] hydrogen carbonate
• PubChem CID: 67751153
• Molecular Formula: C25H32N4O5
• Molecular Weight: 468.55 g/mol
• Exact Mass: 468.24
• IUPAC Name: [4-[4-[[5-butyl-3-(1,1-dimethoxybutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-pyridinyl] hydrogen carbonate
• SMILES: CCCCc1nc(C(CCC)(OC)OC)nn1Cc1ccc(-c2ccncc2OC(=O)O)cc1
• InChI: InChI=1S/C25H32N4O5/c1-5-7-8-22-27-23(25(32-3,33-4)14-6-2)28-29(22)17-18-9-11-19(12-10-18)20-13-15-26-16-21(20)34-24(30)31/h9-13,15-16H,5-8,14,17H2,1-4H3,(H,30,31)
• InChIKey: ZRZFKKKFICZYAR-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 108.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.55
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[5-butyl-3-(1,1-dimethoxybutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-pyridinyl] hydrogen carbonate?

The IUPAC name of [4-[4-[[5-butyl-3-(1,1-dimethoxybutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-pyridinyl] hydrogen carbonate (CID 67751153) is [4-[4-[[5-butyl-3-(1,1-dimethoxybutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-pyridinyl] hydrogen carbonate.

What is the SMILES notation for [4-[4-[[5-butyl-3-(1,1-dimethoxybutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-pyridinyl] hydrogen carbonate?

The canonical SMILES for [4-[4-[[5-butyl-3-(1,1-dimethoxybutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-pyridinyl] hydrogen carbonate is CCCCc1nc(C(CCC)(OC)OC)nn1Cc1ccc(-c2ccncc2OC(=O)O)cc1.

What is the InChIKey of [4-[4-[[5-butyl-3-(1,1-dimethoxybutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-pyridinyl] hydrogen carbonate?

The InChIKey is ZRZFKKKFICZYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O5/c1-5-7-8-22-27-23(25(32-3,33-4)14-6-2)28-29(22)17-18-9-11-19(12-10-18)20-13-15-26-16-21(20)34-24(30)31/h9-13,15-16H,5-8,14,17H2,1-4H3,(H,30,31).

What are the key properties of [4-[4-[[5-butyl-3-(1,1-dimethoxybutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-pyridinyl] hydrogen carbonate?

[4-[4-[[5-butyl-3-(1,1-dimethoxybutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-pyridinyl] hydrogen carbonate has a molecular weight of 468.55 g/mol, XLogP of 5.03, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[[5-butyl-3-(1,1-dimethoxybutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-pyridinyl] hydrogen carbonate is sourced from PubChem (CID 67751153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).