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

C28H37N7O2 — CID 67917530

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

5-[2-[4-[[5-(1,1-dipropoxypropyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole (PubChem CID 67917530) has the molecular formula C28H37N7O2 and a molecular weight of 503.65 g/mol. Its IUPAC name is 5-[2-[4-[[5-(1,1-dipropoxypropyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole.

Molecular Properties

• Compound Name: 5-[2-[4-[[5-(1,1-dipropoxypropyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
• PubChem CID: 67917530
• Molecular Formula: C28H37N7O2
• Molecular Weight: 503.65 g/mol
• Exact Mass: 503.30
• IUPAC Name: 5-[2-[4-[[5-(1,1-dipropoxypropyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
• SMILES: CCCOC(CC)(OCCC)c1nc(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n(CCC)n1
• InChI: InChI=1S/C28H37N7O2/c1-5-17-35-25(29-27(32-35)28(8-4,36-18-6-2)37-19-7-3)20-21-13-15-22(16-14-21)23-11-9-10-12-24(23)26-30-33-34-31-26/h9-16H,5-8,17-20H2,1-4H3,(H,30,31,33,34)
• InChIKey: VJTZKHBXCWMFKU-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 103.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.65
LogP ≤ 5	5.54
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 5-[2-[4-[[5-(1,1-dipropoxypropyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole?

The IUPAC name of 5-[2-[4-[[5-(1,1-dipropoxypropyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole (CID 67917530) is 5-[2-[4-[[5-(1,1-dipropoxypropyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole.

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

The canonical SMILES for 5-[2-[4-[[5-(1,1-dipropoxypropyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole is CCCOC(CC)(OCCC)c1nc(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n(CCC)n1.

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

The InChIKey is VJTZKHBXCWMFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N7O2/c1-5-17-35-25(29-27(32-35)28(8-4,36-18-6-2)37-19-7-3)20-21-13-15-22(16-14-21)23-11-9-10-12-24(23)26-30-33-34-31-26/h9-16H,5-8,17-20H2,1-4H3,(H,30,31,33,34).

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

5-[2-[4-[[5-(1,1-dipropoxypropyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole has a molecular weight of 503.65 g/mol, XLogP of 5.54, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[[5-(1,1-dipropoxypropyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole is sourced from PubChem (CID 67917530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).