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

C29H21F2N5O — CID 23575125

IUPAC4-[[3-[(N-(2,4-difluorophenyl)-4-phenoxyanilino)methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cnnc2CN(c2ccc(Oc3ccccc3)cc2)c2ccc(F)cc2F)cc1
InChIInChI=1S/C29H21F2N5O/c30-23-10-15-28(27(31)16-23)36(24-11-13-26(14-12-24)37-25-4-2-1-3-5-25)19-29-34-33-20-35(29)18-22-8-6-21(17-32)7-9-22/h1-16,20H,18-19H2
InChIKeyONWIWFMKDNWXHM-UHFFFAOYSA-N
MW493.52 g/mol
LogP6.61
Rot. Bonds8

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

4-[[3-[(N-(2,4-difluorophenyl)-4-phenoxyanilino)methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile (PubChem CID 23575125) has the molecular formula C29H21F2N5O and a molecular weight of 493.52 g/mol. Its IUPAC name is 4-[[3-[(N-(2,4-difluorophenyl)-4-phenoxyanilino)methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-[(N-(2,4-difluorophenyl)-4-phenoxyanilino)methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile
PubChem CID23575125
Molecular FormulaC29H21F2N5O
Molecular Weight493.52 g/mol
Exact Mass493.17
IUPAC Name4-[[3-[(N-(2,4-difluorophenyl)-4-phenoxyanilino)methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cnnc2CN(c2ccc(Oc3ccccc3)cc2)c2ccc(F)cc2F)cc1
InChIInChI=1S/C29H21F2N5O/c30-23-10-15-28(27(31)16-23)36(24-11-13-26(14-12-24)37-25-4-2-1-3-5-25)19-29-34-33-20-35(29)18-22-8-6-21(17-32)7-9-22/h1-16,20H,18-19H2
InChIKeyONWIWFMKDNWXHM-UHFFFAOYSA-N
XLogP6.61
TPSA66.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.52
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(N-(2,4-difluorophenyl)-4-phenoxyanilino)methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile?
The IUPAC name of 4-[[3-[(N-(2,4-difluorophenyl)-4-phenoxyanilino)methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile (CID 23575125) is 4-[[3-[(N-(2,4-difluorophenyl)-4-phenoxyanilino)methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[3-[(N-(2,4-difluorophenyl)-4-phenoxyanilino)methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[3-[(N-(2,4-difluorophenyl)-4-phenoxyanilino)methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile is N#Cc1ccc(Cn2cnnc2CN(c2ccc(Oc3ccccc3)cc2)c2ccc(F)cc2F)cc1.
What is the InChIKey of 4-[[3-[(N-(2,4-difluorophenyl)-4-phenoxyanilino)methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile?
The InChIKey is ONWIWFMKDNWXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F2N5O/c30-23-10-15-28(27(31)16-23)36(24-11-13-26(14-12-24)37-25-4-2-1-3-5-25)19-29-34-33-20-35(29)18-22-8-6-21(17-32)7-9-22/h1-16,20H,18-19H2.
What are the key properties of 4-[[3-[(N-(2,4-difluorophenyl)-4-phenoxyanilino)methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile?
4-[[3-[(N-(2,4-difluorophenyl)-4-phenoxyanilino)methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile has a molecular weight of 493.52 g/mol, XLogP of 6.61, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(N-(2,4-difluorophenyl)-4-phenoxyanilino)methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile is sourced from PubChem (CID 23575125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).