4-[[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 46174806

IUPAC4-[[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-propan-2-ylamino]methyl]triazol-1-yl]methyl]benzonitrile
SMILESCC(C)N(Cc1cn(Cc2ccc(C#N)cc2)nn1)CC(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C25H26F2N8O/c1-18(2)33(12-22-13-34(32-31-22)11-20-5-3-19(10-28)4-6-20)14-25(36,15-35-17-29-16-30-35)23-8-7-21(26)9-24(23)27/h3-9,13,16-18,36H,11-12,14-15H2,1-2H3
InChIKeyKYFNNJWDLCRMLN-UHFFFAOYSA-N
MW492.53 g/mol
LogP2.87
Rot. Bonds10

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

4-[[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 46174806) has the molecular formula C25H26F2N8O and a molecular weight of 492.53 g/mol. Its IUPAC name is 4-[[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 Name4-[[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 CID46174806
Molecular FormulaC25H26F2N8O
Molecular Weight492.53 g/mol
Exact Mass492.22
IUPAC Name4-[[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-propan-2-ylamino]methyl]triazol-1-yl]methyl]benzonitrile
SMILESCC(C)N(Cc1cn(Cc2ccc(C#N)cc2)nn1)CC(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C25H26F2N8O/c1-18(2)33(12-22-13-34(32-31-22)11-20-5-3-19(10-28)4-6-20)14-25(36,15-35-17-29-16-30-35)23-8-7-21(26)9-24(23)27/h3-9,13,16-18,36H,11-12,14-15H2,1-2H3
InChIKeyKYFNNJWDLCRMLN-UHFFFAOYSA-N
XLogP2.87
TPSA108.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[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 4-[[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 46174806) is 4-[[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 4-[[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 4-[[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(Cc2ccc(C#N)cc2)nn1)CC(O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 4-[[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 KYFNNJWDLCRMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N8O/c1-18(2)33(12-22-13-34(32-31-22)11-20-5-3-19(10-28)4-6-20)14-25(36,15-35-17-29-16-30-35)23-8-7-21(26)9-24(23)27/h3-9,13,16-18,36H,11-12,14-15H2,1-2H3.
What are the key properties of 4-[[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-propan-2-ylamino]methyl]triazol-1-yl]methyl]benzonitrile?
4-[[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 4-[[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 46174806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).