4-[[3-(4-chlorophenyl)-1-[4-(3-methylphenyl)-2-oxobutyl]-5-oxo-1,2,4-triazol-4-yl]methyl]benzonitrile

C27H23ClN4O2 — CID 158468410

IUPAC4-[[3-(4-chlorophenyl)-1-[4-(3-methylphenyl)-2-oxobutyl]-5-oxo-1,2,4-triazol-4-yl]methyl]benzonitrile
SMILESCc1cccc(CCC(=O)Cn2nc(-c3ccc(Cl)cc3)n(Cc3ccc(C#N)cc3)c2=O)c1
InChIInChI=1S/C27H23ClN4O2/c1-19-3-2-4-20(15-19)9-14-25(33)18-32-27(34)31(17-22-7-5-21(16-29)6-8-22)26(30-32)23-10-12-24(28)13-11-23/h2-8,10-13,15H,9,14,17-18H2,1H3
InChIKeyHGAWYPSZLZLDJQ-UHFFFAOYSA-N
MW470.96 g/mol
LogP4.80
Rot. Bonds8

About 4-[[3-(4-chlorophenyl)-1-[4-(3-methylphenyl)-2-oxobutyl]-5-oxo-1,2,4-triazol-4-yl]methyl]benzonitrile

4-[[3-(4-chlorophenyl)-1-[4-(3-methylphenyl)-2-oxobutyl]-5-oxo-1,2,4-triazol-4-yl]methyl]benzonitrile (PubChem CID 158468410) has the molecular formula C27H23ClN4O2 and a molecular weight of 470.96 g/mol. Its IUPAC name is 4-[[3-(4-chlorophenyl)-1-[4-(3-methylphenyl)-2-oxobutyl]-5-oxo-1,2,4-triazol-4-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-(4-chlorophenyl)-1-[4-(3-methylphenyl)-2-oxobutyl]-5-oxo-1,2,4-triazol-4-yl]methyl]benzonitrile
PubChem CID158468410
Molecular FormulaC27H23ClN4O2
Molecular Weight470.96 g/mol
Exact Mass470.15
IUPAC Name4-[[3-(4-chlorophenyl)-1-[4-(3-methylphenyl)-2-oxobutyl]-5-oxo-1,2,4-triazol-4-yl]methyl]benzonitrile
SMILESCc1cccc(CCC(=O)Cn2nc(-c3ccc(Cl)cc3)n(Cc3ccc(C#N)cc3)c2=O)c1
InChIInChI=1S/C27H23ClN4O2/c1-19-3-2-4-20(15-19)9-14-25(33)18-32-27(34)31(17-22-7-5-21(16-29)6-8-22)26(30-32)23-10-12-24(28)13-11-23/h2-8,10-13,15H,9,14,17-18H2,1H3
InChIKeyHGAWYPSZLZLDJQ-UHFFFAOYSA-N
XLogP4.80
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.96
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-chlorophenyl)-4-(cyclopropylmethyl)-2-[4-(3-methylphenyl)-2-oxobutyl]-1,2,4-triazol-3-one
CID 146713033
5-(4-chlorophenyl)-4-[(2,6-difluorophenyl)methyl]-2-[4-methyl-4-(3-methylphenyl)-2-oxopentyl]-1,2,4-triazol-3-one
CID 159163968
5-(4-chlorophenyl)-2-[4-(2,3-dichlorophenyl)-2-oxobutyl]-4-(2-hydroxy-2-methylpropyl)-1,2,4-triazol-3-one
CID 159304087
5-(4-chlorophenyl)-2-[5-(2,6-dichlorophenyl)-2-oxopentyl]-4-prop-2-enyl-1,2,4-triazol-3-one
CID 158635604
5-(4-chlorophenyl)-4-[(4-methoxyphenyl)methyl]-2-[4-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]pentyl]-1,2,4-triazol-3-one
CID 158095262
2-[3-(4-chlorophenyl)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide
CID 58012255
5-(2-chlorophenyl)-4-cyclopropyl-2-[5-(3-methylphenyl)-2-oxopentyl]-1,2,4-triazol-3-one
CID 147229860
5-(4-chlorophenyl)-2-[5-(4-chlorophenyl)-2-oxopentyl]-4-cyclopropyl-1,2,4-triazol-3-one
CID 147640075
2-[3-(4-chlorophenyl)-4-(cyanomethyl)-5-oxo-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide
CID 58011872
4-(4-cyanophenyl)-5-ethyl-2-methyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxamide
CID 3732537
N-(2-amino-4-cyanophenyl)-3-(3-methylphenyl)propanamide
CID 78965143
N-[5-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-4-oxo-1-[3-(trifluoromethyl)phenyl]pentyl]methanesulfonamide
CID 159223246

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-chlorophenyl)-1-[4-(3-methylphenyl)-2-oxobutyl]-5-oxo-1,2,4-triazol-4-yl]methyl]benzonitrile?
The IUPAC name of 4-[[3-(4-chlorophenyl)-1-[4-(3-methylphenyl)-2-oxobutyl]-5-oxo-1,2,4-triazol-4-yl]methyl]benzonitrile (CID 158468410) is 4-[[3-(4-chlorophenyl)-1-[4-(3-methylphenyl)-2-oxobutyl]-5-oxo-1,2,4-triazol-4-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[3-(4-chlorophenyl)-1-[4-(3-methylphenyl)-2-oxobutyl]-5-oxo-1,2,4-triazol-4-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[3-(4-chlorophenyl)-1-[4-(3-methylphenyl)-2-oxobutyl]-5-oxo-1,2,4-triazol-4-yl]methyl]benzonitrile is Cc1cccc(CCC(=O)Cn2nc(-c3ccc(Cl)cc3)n(Cc3ccc(C#N)cc3)c2=O)c1.
What is the InChIKey of 4-[[3-(4-chlorophenyl)-1-[4-(3-methylphenyl)-2-oxobutyl]-5-oxo-1,2,4-triazol-4-yl]methyl]benzonitrile?
The InChIKey is HGAWYPSZLZLDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN4O2/c1-19-3-2-4-20(15-19)9-14-25(33)18-32-27(34)31(17-22-7-5-21(16-29)6-8-22)26(30-32)23-10-12-24(28)13-11-23/h2-8,10-13,15H,9,14,17-18H2,1H3.
What are the key properties of 4-[[3-(4-chlorophenyl)-1-[4-(3-methylphenyl)-2-oxobutyl]-5-oxo-1,2,4-triazol-4-yl]methyl]benzonitrile?
4-[[3-(4-chlorophenyl)-1-[4-(3-methylphenyl)-2-oxobutyl]-5-oxo-1,2,4-triazol-4-yl]methyl]benzonitrile has a molecular weight of 470.96 g/mol, XLogP of 4.80, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-chlorophenyl)-1-[4-(3-methylphenyl)-2-oxobutyl]-5-oxo-1,2,4-triazol-4-yl]methyl]benzonitrile is sourced from PubChem (CID 158468410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).