3-[[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-propan-2-ylamino]methyl]triazol-1-yl]methyl]benzonitrile

C25H26F2N8O — CID 46945453

About 3-[[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-propan-2-ylamino]methyl]triazol-1-yl]methyl]benzonitrile

3-[[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-propan-2-ylamino]methyl]triazol-1-yl]methyl]benzonitrile (PubChem CID 46945453) has the molecular formula C25H26F2N8O and a molecular weight of 492.53 g/mol. Its IUPAC name is 3-[[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-propan-2-ylamino]methyl]triazol-1-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-propan-2-ylamino]methyl]triazol-1-yl]methyl]benzonitrile
• PubChem CID: 46945453
• Molecular Formula: C25H26F2N8O
• Molecular Weight: 492.53 g/mol
• Exact Mass: 492.22
• IUPAC Name: 3-[[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-propan-2-ylamino]methyl]triazol-1-yl]methyl]benzonitrile
• SMILES: CC(C)N(Cc1cn(Cc2cccc(C#N)c2)nn1)CC(O)(Cn1cncn1)c1ccc(F)cc1F
• InChI: InChI=1S/C25H26F2N8O/c1-18(2)33(12-22-13-34(32-31-22)11-20-5-3-4-19(8-20)10-28)14-25(36,15-35-17-29-16-30-35)23-7-6-21(26)9-24(23)27/h3-9,13,16-18,36H,11-12,14-15H2,1-2H3
• InChIKey: WCXKDXIRYAWKNP-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 108.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.53
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-propan-2-ylamino]methyl]triazol-1-yl]methyl]benzonitrile (CID 46945453) is 3-[[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-propan-2-ylamino]methyl]triazol-1-yl]methyl]benzonitrile.

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

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

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

The InChIKey is WCXKDXIRYAWKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N8O/c1-18(2)33(12-22-13-34(32-31-22)11-20-5-3-4-19(8-20)10-28)14-25(36,15-35-17-29-16-30-35)23-7-6-21(26)9-24(23)27/h3-9,13,16-18,36H,11-12,14-15H2,1-2H3.

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

3-[[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-propan-2-ylamino]methyl]triazol-1-yl]methyl]benzonitrile has a molecular weight of 492.53 g/mol, XLogP of 2.87, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-propan-2-ylamino]methyl]triazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 46945453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).