4-[[3-[[N-[2-(2-fluorophenyl)ethyl]-4-phenoxyanilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile

C31H26FN5O — CID 23575093

IUPAC4-[[3-[[N-[2-(2-fluorophenyl)ethyl]-4-phenoxyanilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cnnc2CN(CCc2ccccc2F)c2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C31H26FN5O/c32-30-9-5-4-6-26(30)18-19-36(27-14-16-29(17-15-27)38-28-7-2-1-3-8-28)22-31-35-34-23-37(31)21-25-12-10-24(20-33)11-13-25/h1-17,23H,18-19,21-22H2
InChIKeyBGGXCSWLWJGYJC-UHFFFAOYSA-N
MW503.58 g/mol
LogP6.38
Rot. Bonds10

About 4-[[3-[[N-[2-(2-fluorophenyl)ethyl]-4-phenoxyanilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile

4-[[3-[[N-[2-(2-fluorophenyl)ethyl]-4-phenoxyanilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile (PubChem CID 23575093) has the molecular formula C31H26FN5O and a molecular weight of 503.58 g/mol. Its IUPAC name is 4-[[3-[[N-[2-(2-fluorophenyl)ethyl]-4-phenoxyanilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-[[N-[2-(2-fluorophenyl)ethyl]-4-phenoxyanilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile
PubChem CID23575093
Molecular FormulaC31H26FN5O
Molecular Weight503.58 g/mol
Exact Mass503.21
IUPAC Name4-[[3-[[N-[2-(2-fluorophenyl)ethyl]-4-phenoxyanilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cnnc2CN(CCc2ccccc2F)c2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C31H26FN5O/c32-30-9-5-4-6-26(30)18-19-36(27-14-16-29(17-15-27)38-28-7-2-1-3-8-28)22-31-35-34-23-37(31)21-25-12-10-24(20-33)11-13-25/h1-17,23H,18-19,21-22H2
InChIKeyBGGXCSWLWJGYJC-UHFFFAOYSA-N
XLogP6.38
TPSA66.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.58
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[[3-[[N-[2-(2-fluorophenyl)ethyl]-4-phenoxyanilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile with MolForge

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Related Compounds

1-{[1-(4-Fluoro-benzyl)-1H-tetrazol-5-yl]-phenyl-methyl}-4-(4-methoxy-phenyl)-piperazine
CID 648069
1-{6-[4-(3-Biphenyl-4-yl-5-methyl-[1,2,4]triazol-4-yl)-phenoxy]-hexyl}-4-methyl-piperazine
CID 10984026
3-Ethyl-4-(4-phenylmethoxyphenyl)-1,2,4-triazole
CID 44437124
3-Ethyl-4-[4-[(4-fluorophenyl)methoxy]phenyl]-1,2,4-triazole
CID 44437125
3-Ethyl-4-[4-[(2-fluorophenyl)methoxy]phenyl]-1,2,4-triazole
CID 44437126
3-Ethyl-4-[4-[(3-fluorophenyl)methoxy]phenyl]-1,2,4-triazole
CID 44437127
4-[4-[(2,6-Difluorophenyl)methoxy]phenyl]-3-ethyl-1,2,4-triazole
CID 44437128
3-Ethyl-4-[4-[(4-methylphenyl)methoxy]phenyl]-1,2,4-triazole
CID 44437133
1-(4-fluorophenyl)-4-{[4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}piperazine
CID 56704508
3-(diphenylmethyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazole
CID 56718471
10-(4-Methoxyphenyl)-11,12-diphenyl-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,4,7,11-tetraene
CID 76316792
10-(4-Methoxyphenyl)-5-methyl-11,12-diphenyl-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,4,7,11-tetraene
CID 76316794

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[N-[2-(2-fluorophenyl)ethyl]-4-phenoxyanilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile?
The IUPAC name of 4-[[3-[[N-[2-(2-fluorophenyl)ethyl]-4-phenoxyanilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile (CID 23575093) is 4-[[3-[[N-[2-(2-fluorophenyl)ethyl]-4-phenoxyanilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[3-[[N-[2-(2-fluorophenyl)ethyl]-4-phenoxyanilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[3-[[N-[2-(2-fluorophenyl)ethyl]-4-phenoxyanilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile is N#Cc1ccc(Cn2cnnc2CN(CCc2ccccc2F)c2ccc(Oc3ccccc3)cc2)cc1.
What is the InChIKey of 4-[[3-[[N-[2-(2-fluorophenyl)ethyl]-4-phenoxyanilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile?
The InChIKey is BGGXCSWLWJGYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN5O/c32-30-9-5-4-6-26(30)18-19-36(27-14-16-29(17-15-27)38-28-7-2-1-3-8-28)22-31-35-34-23-37(31)21-25-12-10-24(20-33)11-13-25/h1-17,23H,18-19,21-22H2.
What are the key properties of 4-[[3-[[N-[2-(2-fluorophenyl)ethyl]-4-phenoxyanilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile?
4-[[3-[[N-[2-(2-fluorophenyl)ethyl]-4-phenoxyanilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile has a molecular weight of 503.58 g/mol, XLogP of 6.38, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[N-[2-(2-fluorophenyl)ethyl]-4-phenoxyanilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile is sourced from PubChem (CID 23575093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).