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

C30H21Cl2N5O — CID 23575166

IUPAC4-[[3-[(4-benzoyl-N-(3,4-dichlorophenyl)anilino)methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cnnc2CN(c2ccc(C(=O)c3ccccc3)cc2)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C30H21Cl2N5O/c31-27-15-14-26(16-28(27)32)37(25-12-10-24(11-13-25)30(38)23-4-2-1-3-5-23)19-29-35-34-20-36(29)18-22-8-6-21(17-33)7-9-22/h1-16,20H,18-19H2
InChIKeyUYJDGANPPDVKSS-UHFFFAOYSA-N
MW538.44 g/mol
LogP7.07
Rot. Bonds8

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

4-[[3-[(4-benzoyl-N-(3,4-dichlorophenyl)anilino)methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile (PubChem CID 23575166) has the molecular formula C30H21Cl2N5O and a molecular weight of 538.44 g/mol. Its IUPAC name is 4-[[3-[(4-benzoyl-N-(3,4-dichlorophenyl)anilino)methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-[(4-benzoyl-N-(3,4-dichlorophenyl)anilino)methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile
PubChem CID23575166
Molecular FormulaC30H21Cl2N5O
Molecular Weight538.44 g/mol
Exact Mass537.11
IUPAC Name4-[[3-[(4-benzoyl-N-(3,4-dichlorophenyl)anilino)methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cnnc2CN(c2ccc(C(=O)c3ccccc3)cc2)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C30H21Cl2N5O/c31-27-15-14-26(16-28(27)32)37(25-12-10-24(11-13-25)30(38)23-4-2-1-3-5-23)19-29-35-34-20-36(29)18-22-8-6-21(17-33)7-9-22/h1-16,20H,18-19H2
InChIKeyUYJDGANPPDVKSS-UHFFFAOYSA-N
XLogP7.07
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.44
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(4-benzoyl-N-(3,4-dichlorophenyl)anilino)methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile?
The IUPAC name of 4-[[3-[(4-benzoyl-N-(3,4-dichlorophenyl)anilino)methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile (CID 23575166) is 4-[[3-[(4-benzoyl-N-(3,4-dichlorophenyl)anilino)methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[3-[(4-benzoyl-N-(3,4-dichlorophenyl)anilino)methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[3-[(4-benzoyl-N-(3,4-dichlorophenyl)anilino)methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile is N#Cc1ccc(Cn2cnnc2CN(c2ccc(C(=O)c3ccccc3)cc2)c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 4-[[3-[(4-benzoyl-N-(3,4-dichlorophenyl)anilino)methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile?
The InChIKey is UYJDGANPPDVKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21Cl2N5O/c31-27-15-14-26(16-28(27)32)37(25-12-10-24(11-13-25)30(38)23-4-2-1-3-5-23)19-29-35-34-20-36(29)18-22-8-6-21(17-33)7-9-22/h1-16,20H,18-19H2.
What are the key properties of 4-[[3-[(4-benzoyl-N-(3,4-dichlorophenyl)anilino)methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile?
4-[[3-[(4-benzoyl-N-(3,4-dichlorophenyl)anilino)methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile has a molecular weight of 538.44 g/mol, XLogP of 7.07, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(4-benzoyl-N-(3,4-dichlorophenyl)anilino)methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile is sourced from PubChem (CID 23575166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).