1-[[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]methyl-cyclopropylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol

C28H33F2N7O — CID 46946459

About 1-[[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]methyl-cyclopropylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol

1-[[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]methyl-cyclopropylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 46946459) has the molecular formula C28H33F2N7O and a molecular weight of 521.62 g/mol. Its IUPAC name is 1-[[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]methyl-cyclopropylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

• Compound Name: 1-[[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]methyl-cyclopropylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
• PubChem CID: 46946459
• Molecular Formula: C28H33F2N7O
• Molecular Weight: 521.62 g/mol
• Exact Mass: 521.27
• IUPAC Name: 1-[[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]methyl-cyclopropylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
• SMILES: CC(C)(C)c1ccc(Cn2cc(CN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)C3CC3)nn2)cc1
• InChI: InChI=1S/C28H33F2N7O/c1-27(2,3)21-6-4-20(5-7-21)13-36-15-23(33-34-36)14-35(24-9-10-24)16-28(38,17-37-19-31-18-32-37)25-11-8-22(29)12-26(25)30/h4-8,11-12,15,18-19,24,38H,9-10,13-14,16-17H2,1-3H3
• InChIKey: YAFBHSQMOSPQAD-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 84.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.62
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]methyl-cyclopropylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 46946459) is 1-[[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]methyl-cyclopropylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol.

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

The canonical SMILES for 1-[[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]methyl-cyclopropylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol is CC(C)(C)c1ccc(Cn2cc(CN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)C3CC3)nn2)cc1.

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

The InChIKey is YAFBHSQMOSPQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N7O/c1-27(2,3)21-6-4-20(5-7-21)13-36-15-23(33-34-36)14-35(24-9-10-24)16-28(38,17-37-19-31-18-32-37)25-11-8-22(29)12-26(25)30/h4-8,11-12,15,18-19,24,38H,9-10,13-14,16-17H2,1-3H3.

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

1-[[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]methyl-cyclopropylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 521.62 g/mol, XLogP of 4.05, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]methyl-cyclopropylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 46946459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).