4-[[3-[[N-[(2-chloro-6-fluorophenyl)methyl]-4-phenoxyanilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile

C30H23ClFN5O — CID 23575136

IUPAC4-[[3-[[N-[(2-chloro-6-fluorophenyl)methyl]-4-phenoxyanilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cnnc2CN(Cc2c(F)cccc2Cl)c2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C30H23ClFN5O/c31-28-7-4-8-29(32)27(28)19-36(24-13-15-26(16-14-24)38-25-5-2-1-3-6-25)20-30-35-34-21-37(30)18-23-11-9-22(17-33)10-12-23/h1-16,21H,18-20H2
InChIKeySLYVAQZZMIQGMM-UHFFFAOYSA-N
MW524.00 g/mol
LogP6.99
Rot. Bonds9

About 4-[[3-[[N-[(2-chloro-6-fluorophenyl)methyl]-4-phenoxyanilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile

4-[[3-[[N-[(2-chloro-6-fluorophenyl)methyl]-4-phenoxyanilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile (PubChem CID 23575136) has the molecular formula C30H23ClFN5O and a molecular weight of 524.00 g/mol. Its IUPAC name is 4-[[3-[[N-[(2-chloro-6-fluorophenyl)methyl]-4-phenoxyanilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-[[N-[(2-chloro-6-fluorophenyl)methyl]-4-phenoxyanilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile
PubChem CID23575136
Molecular FormulaC30H23ClFN5O
Molecular Weight524.00 g/mol
Exact Mass523.16
IUPAC Name4-[[3-[[N-[(2-chloro-6-fluorophenyl)methyl]-4-phenoxyanilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cnnc2CN(Cc2c(F)cccc2Cl)c2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C30H23ClFN5O/c31-28-7-4-8-29(32)27(28)19-36(24-13-15-26(16-14-24)38-25-5-2-1-3-6-25)20-30-35-34-21-37(30)18-23-11-9-22(17-33)10-12-23/h1-16,21H,18-20H2
InChIKeySLYVAQZZMIQGMM-UHFFFAOYSA-N
XLogP6.99
TPSA66.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.00
LogP ≤ 56.99
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-chloro-6-fluorophenyl)methyl]-4-phenoxyanilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile?
The IUPAC name of 4-[[3-[[N-[(2-chloro-6-fluorophenyl)methyl]-4-phenoxyanilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile (CID 23575136) is 4-[[3-[[N-[(2-chloro-6-fluorophenyl)methyl]-4-phenoxyanilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[3-[[N-[(2-chloro-6-fluorophenyl)methyl]-4-phenoxyanilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[3-[[N-[(2-chloro-6-fluorophenyl)methyl]-4-phenoxyanilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile is N#Cc1ccc(Cn2cnnc2CN(Cc2c(F)cccc2Cl)c2ccc(Oc3ccccc3)cc2)cc1.
What is the InChIKey of 4-[[3-[[N-[(2-chloro-6-fluorophenyl)methyl]-4-phenoxyanilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile?
The InChIKey is SLYVAQZZMIQGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClFN5O/c31-28-7-4-8-29(32)27(28)19-36(24-13-15-26(16-14-24)38-25-5-2-1-3-6-25)20-30-35-34-21-37(30)18-23-11-9-22(17-33)10-12-23/h1-16,21H,18-20H2.
What are the key properties of 4-[[3-[[N-[(2-chloro-6-fluorophenyl)methyl]-4-phenoxyanilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile?
4-[[3-[[N-[(2-chloro-6-fluorophenyl)methyl]-4-phenoxyanilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile has a molecular weight of 524.00 g/mol, XLogP of 6.99, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[N-[(2-chloro-6-fluorophenyl)methyl]-4-phenoxyanilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile is sourced from PubChem (CID 23575136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).