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

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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).