1-[[1-[(3-bromophenyl)methyl]triazol-4-yl]methyl-propan-2-ylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol

C24H26BrF2N7O — CID 46945451

About 1-[[1-[(3-bromophenyl)methyl]triazol-4-yl]methyl-propan-2-ylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol

1-[[1-[(3-bromophenyl)methyl]triazol-4-yl]methyl-propan-2-ylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 46945451) has the molecular formula C24H26BrF2N7O and a molecular weight of 546.42 g/mol. Its IUPAC name is 1-[[1-[(3-bromophenyl)methyl]triazol-4-yl]methyl-propan-2-ylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

• Compound Name: 1-[[1-[(3-bromophenyl)methyl]triazol-4-yl]methyl-propan-2-ylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
• PubChem CID: 46945451
• Molecular Formula: C24H26BrF2N7O
• Molecular Weight: 546.42 g/mol
• Exact Mass: 545.14
• IUPAC Name: 1-[[1-[(3-bromophenyl)methyl]triazol-4-yl]methyl-propan-2-ylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
• SMILES: CC(C)N(Cc1cn(Cc2cccc(Br)c2)nn1)CC(O)(Cn1cncn1)c1ccc(F)cc1F
• InChI: InChI=1S/C24H26BrF2N7O/c1-17(2)32(11-21-12-33(31-30-21)10-18-4-3-5-19(25)8-18)13-24(35,14-34-16-28-15-29-34)22-7-6-20(26)9-23(22)27/h3-9,12,15-17,35H,10-11,13-14H2,1-2H3
• InChIKey: LUNRQEOWUZPQDT-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 84.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.42
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(3-bromophenyl)methyl]triazol-4-yl]methyl-propan-2-ylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?

The IUPAC name of 1-[[1-[(3-bromophenyl)methyl]triazol-4-yl]methyl-propan-2-ylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 46945451) is 1-[[1-[(3-bromophenyl)methyl]triazol-4-yl]methyl-propan-2-ylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol.

What is the SMILES notation for 1-[[1-[(3-bromophenyl)methyl]triazol-4-yl]methyl-propan-2-ylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?

The canonical SMILES for 1-[[1-[(3-bromophenyl)methyl]triazol-4-yl]methyl-propan-2-ylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol is CC(C)N(Cc1cn(Cc2cccc(Br)c2)nn1)CC(O)(Cn1cncn1)c1ccc(F)cc1F.

What is the InChIKey of 1-[[1-[(3-bromophenyl)methyl]triazol-4-yl]methyl-propan-2-ylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?

The InChIKey is LUNRQEOWUZPQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrF2N7O/c1-17(2)32(11-21-12-33(31-30-21)10-18-4-3-5-19(25)8-18)13-24(35,14-34-16-28-15-29-34)22-7-6-20(26)9-23(22)27/h3-9,12,15-17,35H,10-11,13-14H2,1-2H3.

What are the key properties of 1-[[1-[(3-bromophenyl)methyl]triazol-4-yl]methyl-propan-2-ylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?

1-[[1-[(3-bromophenyl)methyl]triazol-4-yl]methyl-propan-2-ylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 546.42 g/mol, XLogP of 3.76, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-[(3-bromophenyl)methyl]triazol-4-yl]methyl-propan-2-ylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 46945451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).