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

C30H23Cl2N5O — CID 23575124

IUPAC4-[[3-[[N-[(2,4-dichlorophenyl)methyl]-4-phenoxyanilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cnnc2CN(Cc2ccc(Cl)cc2Cl)c2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C30H23Cl2N5O/c31-25-11-10-24(29(32)16-25)19-36(26-12-14-28(15-13-26)38-27-4-2-1-3-5-27)20-30-35-34-21-37(30)18-23-8-6-22(17-33)7-9-23/h1-16,21H,18-20H2
InChIKeyIOWHZMVTZGDZFB-UHFFFAOYSA-N
MW540.45 g/mol
LogP7.50
Rot. Bonds9

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

4-[[3-[[N-[(2,4-dichlorophenyl)methyl]-4-phenoxyanilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile (PubChem CID 23575124) has the molecular formula C30H23Cl2N5O and a molecular weight of 540.45 g/mol. Its IUPAC name is 4-[[3-[[N-[(2,4-dichlorophenyl)methyl]-4-phenoxyanilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-[[N-[(2,4-dichlorophenyl)methyl]-4-phenoxyanilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile
PubChem CID23575124
Molecular FormulaC30H23Cl2N5O
Molecular Weight540.45 g/mol
Exact Mass539.13
IUPAC Name4-[[3-[[N-[(2,4-dichlorophenyl)methyl]-4-phenoxyanilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cnnc2CN(Cc2ccc(Cl)cc2Cl)c2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C30H23Cl2N5O/c31-25-11-10-24(29(32)16-25)19-36(26-12-14-28(15-13-26)38-27-4-2-1-3-5-27)20-30-35-34-21-37(30)18-23-8-6-22(17-33)7-9-23/h1-16,21H,18-20H2
InChIKeyIOWHZMVTZGDZFB-UHFFFAOYSA-N
XLogP7.50
TPSA66.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.45
LogP ≤ 57.50
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-dichlorophenyl)methyl]-4-phenoxyanilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile?
The IUPAC name of 4-[[3-[[N-[(2,4-dichlorophenyl)methyl]-4-phenoxyanilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile (CID 23575124) is 4-[[3-[[N-[(2,4-dichlorophenyl)methyl]-4-phenoxyanilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[3-[[N-[(2,4-dichlorophenyl)methyl]-4-phenoxyanilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[3-[[N-[(2,4-dichlorophenyl)methyl]-4-phenoxyanilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile is N#Cc1ccc(Cn2cnnc2CN(Cc2ccc(Cl)cc2Cl)c2ccc(Oc3ccccc3)cc2)cc1.
What is the InChIKey of 4-[[3-[[N-[(2,4-dichlorophenyl)methyl]-4-phenoxyanilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile?
The InChIKey is IOWHZMVTZGDZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23Cl2N5O/c31-25-11-10-24(29(32)16-25)19-36(26-12-14-28(15-13-26)38-27-4-2-1-3-5-27)20-30-35-34-21-37(30)18-23-8-6-22(17-33)7-9-23/h1-16,21H,18-20H2.
What are the key properties of 4-[[3-[[N-[(2,4-dichlorophenyl)methyl]-4-phenoxyanilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile?
4-[[3-[[N-[(2,4-dichlorophenyl)methyl]-4-phenoxyanilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile has a molecular weight of 540.45 g/mol, XLogP of 7.50, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[N-[(2,4-dichlorophenyl)methyl]-4-phenoxyanilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile is sourced from PubChem (CID 23575124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).