5-(4-chlorophenyl)-4-(cyclopropylmethyl)-2-[4-(3-methylphenyl)-2-oxobutyl]-1,2,4-triazol-3-one

C23H24ClN3O2 — CID 146713033

IUPAC5-(4-chlorophenyl)-4-(cyclopropylmethyl)-2-[4-(3-methylphenyl)-2-oxobutyl]-1,2,4-triazol-3-one
SMILESCc1cccc(CCC(=O)Cn2nc(-c3ccc(Cl)cc3)n(CC3CC3)c2=O)c1
InChIInChI=1S/C23H24ClN3O2/c1-16-3-2-4-17(13-16)7-12-21(28)15-27-23(29)26(14-18-5-6-18)22(25-27)19-8-10-20(24)11-9-19/h2-4,8-11,13,18H,5-7,12,14-15H2,1H3
InChIKeyRCICITCHSJCCSO-UHFFFAOYSA-N
MW409.92 g/mol
LogP4.29
Rot. Bonds8

About 5-(4-chlorophenyl)-4-(cyclopropylmethyl)-2-[4-(3-methylphenyl)-2-oxobutyl]-1,2,4-triazol-3-one

5-(4-chlorophenyl)-4-(cyclopropylmethyl)-2-[4-(3-methylphenyl)-2-oxobutyl]-1,2,4-triazol-3-one (PubChem CID 146713033) has the molecular formula C23H24ClN3O2 and a molecular weight of 409.92 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-(cyclopropylmethyl)-2-[4-(3-methylphenyl)-2-oxobutyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-(cyclopropylmethyl)-2-[4-(3-methylphenyl)-2-oxobutyl]-1,2,4-triazol-3-one
PubChem CID146713033
Molecular FormulaC23H24ClN3O2
Molecular Weight409.92 g/mol
Exact Mass409.16
IUPAC Name5-(4-chlorophenyl)-4-(cyclopropylmethyl)-2-[4-(3-methylphenyl)-2-oxobutyl]-1,2,4-triazol-3-one
SMILESCc1cccc(CCC(=O)Cn2nc(-c3ccc(Cl)cc3)n(CC3CC3)c2=O)c1
InChIInChI=1S/C23H24ClN3O2/c1-16-3-2-4-17(13-16)7-12-21(28)15-27-23(29)26(14-18-5-6-18)22(25-27)19-8-10-20(24)11-9-19/h2-4,8-11,13,18H,5-7,12,14-15H2,1H3
InChIKeyRCICITCHSJCCSO-UHFFFAOYSA-N
XLogP4.29
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.92
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-(4-chlorophenyl)-4-(cyclopropylmethyl)-2-[4-(3-methylphenyl)-2-oxobutyl]-1,2,4-triazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[3-(4-chlorophenyl)-1-[4-(3-methylphenyl)-2-oxobutyl]-5-oxo-1,2,4-triazol-4-yl]methyl]benzonitrile
CID 158468410
5-(2-chlorophenyl)-4-cyclopropyl-2-[5-(3-methylphenyl)-2-oxopentyl]-1,2,4-triazol-3-one
CID 147229860
5-(4-chlorophenyl)-2-[4-(2,3-dichlorophenyl)-2-oxobutyl]-4-(2-hydroxy-2-methylpropyl)-1,2,4-triazol-3-one
CID 159304087
2-[3-(4-chlorophenyl)-4-(cyclopropylmethyl)-5-oxo-1,2,4-triazol-1-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 58012033
5-(4-chlorophenyl)-2-[5-(4-chlorophenyl)-2-oxopentyl]-4-cyclopropyl-1,2,4-triazol-3-one
CID 147640075
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-[(2,6-difluorophenyl)methyl]-2-[4-methyl-4-(3-methylphenyl)-2-oxopentyl]-1,2,4-triazol-3-one
CID 159163968
2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-oxopropyl)-1,2,4-triazol-1-yl]-N-[2-[3-(2,2,2-trifluoroethyl)phenyl]propan-2-yl]acetamide
CID 150498227
5-(4-chlorophenyl)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]-2-oxobutyl]-4-cyclopropyl-1,2,4-triazol-3-one
CID 160696708
1-(3-methylphenyl)-5-(1-methylpyrazol-4-yl)pentan-3-one
CID 103023672
ethyl 2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]acetate
CID 58011757
2-[4-(4-chlorophenyl)-3-cyclopropyl-5-methyl-2-oxoimidazol-1-yl]-N-[(3-methylphenyl)methyl]acetamide
CID 71174733

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-(cyclopropylmethyl)-2-[4-(3-methylphenyl)-2-oxobutyl]-1,2,4-triazol-3-one?
The IUPAC name of 5-(4-chlorophenyl)-4-(cyclopropylmethyl)-2-[4-(3-methylphenyl)-2-oxobutyl]-1,2,4-triazol-3-one (CID 146713033) is 5-(4-chlorophenyl)-4-(cyclopropylmethyl)-2-[4-(3-methylphenyl)-2-oxobutyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(4-chlorophenyl)-4-(cyclopropylmethyl)-2-[4-(3-methylphenyl)-2-oxobutyl]-1,2,4-triazol-3-one?
The canonical SMILES for 5-(4-chlorophenyl)-4-(cyclopropylmethyl)-2-[4-(3-methylphenyl)-2-oxobutyl]-1,2,4-triazol-3-one is Cc1cccc(CCC(=O)Cn2nc(-c3ccc(Cl)cc3)n(CC3CC3)c2=O)c1.
What is the InChIKey of 5-(4-chlorophenyl)-4-(cyclopropylmethyl)-2-[4-(3-methylphenyl)-2-oxobutyl]-1,2,4-triazol-3-one?
The InChIKey is RCICITCHSJCCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O2/c1-16-3-2-4-17(13-16)7-12-21(28)15-27-23(29)26(14-18-5-6-18)22(25-27)19-8-10-20(24)11-9-19/h2-4,8-11,13,18H,5-7,12,14-15H2,1H3.
What are the key properties of 5-(4-chlorophenyl)-4-(cyclopropylmethyl)-2-[4-(3-methylphenyl)-2-oxobutyl]-1,2,4-triazol-3-one?
5-(4-chlorophenyl)-4-(cyclopropylmethyl)-2-[4-(3-methylphenyl)-2-oxobutyl]-1,2,4-triazol-3-one has a molecular weight of 409.92 g/mol, XLogP of 4.29, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-4-(cyclopropylmethyl)-2-[4-(3-methylphenyl)-2-oxobutyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 146713033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).