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

C25H24F2N8O — CID 46946661

IUPAC4-[[4-[[cyclopropyl-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]amino]methyl]triazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cc(CN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)C3CC3)nn2)cc1
InChIInChI=1S/C25H24F2N8O/c26-20-5-8-23(24(27)9-20)25(36,15-35-17-29-16-30-35)14-33(22-6-7-22)12-21-13-34(32-31-21)11-19-3-1-18(10-28)2-4-19/h1-5,8-9,13,16-17,22,36H,6-7,11-12,14-15H2
InChIKeyDNKQXMUFRLYJES-UHFFFAOYSA-N
MW490.52 g/mol
LogP2.62
Rot. Bonds10

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

4-[[4-[[cyclopropyl-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]amino]methyl]triazol-1-yl]methyl]benzonitrile (PubChem CID 46946661) has the molecular formula C25H24F2N8O and a molecular weight of 490.52 g/mol. Its IUPAC name is 4-[[4-[[cyclopropyl-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]amino]methyl]triazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[[cyclopropyl-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]amino]methyl]triazol-1-yl]methyl]benzonitrile
PubChem CID46946661
Molecular FormulaC25H24F2N8O
Molecular Weight490.52 g/mol
Exact Mass490.20
IUPAC Name4-[[4-[[cyclopropyl-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]amino]methyl]triazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cc(CN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)C3CC3)nn2)cc1
InChIInChI=1S/C25H24F2N8O/c26-20-5-8-23(24(27)9-20)25(36,15-35-17-29-16-30-35)14-33(22-6-7-22)12-21-13-34(32-31-21)11-19-3-1-18(10-28)2-4-19/h1-5,8-9,13,16-17,22,36H,6-7,11-12,14-15H2
InChIKeyDNKQXMUFRLYJES-UHFFFAOYSA-N
XLogP2.62
TPSA108.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.52
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

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
4-[[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-propylamino]methyl]triazol-1-yl]methyl]benzonitrile
CID 46174913
1-[cyclopropyl-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]amino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 46945667
2-(2,4-difluorophenyl)-1-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl-propan-2-ylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 46174750
4-[cyclopropyl-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]amino]benzonitrile
CID 71451638
2-(2,4-difluorophenyl)-1-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl-propan-2-ylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 46174805
2-(2,4-difluorophenyl)-1-[methyl-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 90667671
1-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl-propylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 46174864
2-(2,4-difluorophenyl)-1-[1-[(4-fluorophenyl)methyl]triazol-4-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 70691806
3-[[4-[[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]methyl]triazol-1-yl]methyl]benzonitrile
CID 86296720
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
2-(2,4-difluorophenyl)-1-[methyl-[[1-[(2-methylphenyl)methyl]triazol-4-yl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 90667682

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[cyclopropyl-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]amino]methyl]triazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[[cyclopropyl-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]amino]methyl]triazol-1-yl]methyl]benzonitrile (CID 46946661) is 4-[[4-[[cyclopropyl-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]amino]methyl]triazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[[cyclopropyl-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]amino]methyl]triazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[[cyclopropyl-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]amino]methyl]triazol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2cc(CN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)C3CC3)nn2)cc1.
What is the InChIKey of 4-[[4-[[cyclopropyl-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]amino]methyl]triazol-1-yl]methyl]benzonitrile?
The InChIKey is DNKQXMUFRLYJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N8O/c26-20-5-8-23(24(27)9-20)25(36,15-35-17-29-16-30-35)14-33(22-6-7-22)12-21-13-34(32-31-21)11-19-3-1-18(10-28)2-4-19/h1-5,8-9,13,16-17,22,36H,6-7,11-12,14-15H2.
What are the key properties of 4-[[4-[[cyclopropyl-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]amino]methyl]triazol-1-yl]methyl]benzonitrile?
4-[[4-[[cyclopropyl-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]amino]methyl]triazol-1-yl]methyl]benzonitrile has a molecular weight of 490.52 g/mol, XLogP of 2.62, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[cyclopropyl-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]amino]methyl]triazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 46946661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).