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

C25H26F2N8O — CID 46174913

IUPAC4-[[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-propylamino]methyl]triazol-1-yl]methyl]benzonitrile
SMILESCCCN(Cc1cn(Cc2ccc(C#N)cc2)nn1)CC(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C25H26F2N8O/c1-2-9-33(13-22-14-34(32-31-22)12-20-5-3-19(11-28)4-6-20)15-25(36,16-35-18-29-17-30-35)23-8-7-21(26)10-24(23)27/h3-8,10,14,17-18,36H,2,9,12-13,15-16H2,1H3
InChIKeyKMJBPMCMOSBTMO-UHFFFAOYSA-N
MW492.53 g/mol
LogP2.87
Rot. Bonds11

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

4-[[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-propylamino]methyl]triazol-1-yl]methyl]benzonitrile (PubChem CID 46174913) 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]-propylamino]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]-propylamino]methyl]triazol-1-yl]methyl]benzonitrile
PubChem CID46174913
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]-propylamino]methyl]triazol-1-yl]methyl]benzonitrile
SMILESCCCN(Cc1cn(Cc2ccc(C#N)cc2)nn1)CC(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C25H26F2N8O/c1-2-9-33(13-22-14-34(32-31-22)12-20-5-3-19(11-28)4-6-20)15-25(36,16-35-18-29-17-30-35)23-8-7-21(26)10-24(23)27/h3-8,10,14,17-18,36H,2,9,12-13,15-16H2,1H3
InChIKeyKMJBPMCMOSBTMO-UHFFFAOYSA-N
XLogP2.87
TPSA108.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
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]-propylamino]methyl]triazol-1-yl]methyl]benzonitrile with MolForge

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Related Compounds

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
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
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
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
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-[1-[(4-fluorophenyl)methyl]triazol-4-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 70691806
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
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
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-[(3-nitrophenyl)methyl]triazol-4-yl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 90667670
4-[cyclopropyl-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]amino]benzonitrile
CID 71451638

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]-propylamino]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]-propylamino]methyl]triazol-1-yl]methyl]benzonitrile (CID 46174913) is 4-[[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-propylamino]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]-propylamino]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]-propylamino]methyl]triazol-1-yl]methyl]benzonitrile is CCCN(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]-propylamino]methyl]triazol-1-yl]methyl]benzonitrile?
The InChIKey is KMJBPMCMOSBTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N8O/c1-2-9-33(13-22-14-34(32-31-22)12-20-5-3-19(11-28)4-6-20)15-25(36,16-35-18-29-17-30-35)23-8-7-21(26)10-24(23)27/h3-8,10,14,17-18,36H,2,9,12-13,15-16H2,1H3.
What are the key properties of 4-[[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-propylamino]methyl]triazol-1-yl]methyl]benzonitrile?
4-[[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-propylamino]methyl]triazol-1-yl]methyl]benzonitrile has a molecular weight of 492.53 g/mol, XLogP of 2.87, 11 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]-propylamino]methyl]triazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 46174913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).