5-(2-chlorophenyl)-4-cyclopropyl-2-[5-(3-methylphenyl)-2-oxopentyl]-1,2,4-triazol-3-one

C23H24ClN3O2 — CID 147229860

IUPAC5-(2-chlorophenyl)-4-cyclopropyl-2-[5-(3-methylphenyl)-2-oxopentyl]-1,2,4-triazol-3-one
SMILESCc1cccc(CCCC(=O)Cn2nc(-c3ccccc3Cl)n(C3CC3)c2=O)c1
InChIInChI=1S/C23H24ClN3O2/c1-16-6-4-7-17(14-16)8-5-9-19(28)15-26-23(29)27(18-12-13-18)22(25-26)20-10-2-3-11-21(20)24/h2-4,6-7,10-11,14,18H,5,8-9,12-13,15H2,1H3
InChIKeyCIRXSARKEWNUHO-UHFFFAOYSA-N
MW409.92 g/mol
LogP4.60
Rot. Bonds8

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

5-(2-chlorophenyl)-4-cyclopropyl-2-[5-(3-methylphenyl)-2-oxopentyl]-1,2,4-triazol-3-one (PubChem CID 147229860) has the molecular formula C23H24ClN3O2 and a molecular weight of 409.92 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-4-cyclopropyl-2-[5-(3-methylphenyl)-2-oxopentyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(2-chlorophenyl)-4-cyclopropyl-2-[5-(3-methylphenyl)-2-oxopentyl]-1,2,4-triazol-3-one
PubChem CID147229860
Molecular FormulaC23H24ClN3O2
Molecular Weight409.92 g/mol
Exact Mass409.16
IUPAC Name5-(2-chlorophenyl)-4-cyclopropyl-2-[5-(3-methylphenyl)-2-oxopentyl]-1,2,4-triazol-3-one
SMILESCc1cccc(CCCC(=O)Cn2nc(-c3ccccc3Cl)n(C3CC3)c2=O)c1
InChIInChI=1S/C23H24ClN3O2/c1-16-6-4-7-17(14-16)8-5-9-19(28)15-26-23(29)27(18-12-13-18)22(25-26)20-10-2-3-11-21(20)24/h2-4,6-7,10-11,14,18H,5,8-9,12-13,15H2,1H3
InChIKeyCIRXSARKEWNUHO-UHFFFAOYSA-N
XLogP4.60
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 ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[3-(2-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]acetate
CID 58012024
5-(4-chlorophenyl)-2-[5-(4-chlorophenyl)-2-oxopentyl]-4-cyclopropyl-1,2,4-triazol-3-one
CID 147640075
2-[3-(2-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-(2-naphthalen-2-ylethyl)acetamide
CID 58011803
5-(4-chlorophenyl)-4-(cyclopropylmethyl)-2-[4-(3-methylphenyl)-2-oxobutyl]-1,2,4-triazol-3-one
CID 146713033
4-[[3-(4-chlorophenyl)-1-[4-(3-methylphenyl)-2-oxobutyl]-5-oxo-1,2,4-triazol-4-yl]methyl]benzonitrile
CID 158468410
N-[2-[4-cyclopropyl-3-(furan-2-yl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-2-(3-methylphenyl)acetamide
CID 121116243
N-benzyl-2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]acetamide
CID 58011772
5-(4-chlorophenyl)-2-[5-(2,6-dichlorophenyl)-2-oxopentyl]-4-prop-2-enyl-1,2,4-triazol-3-one
CID 158635604
1-[(2,6-dichlorophenyl)methyl]-N-[3-(3-methylphenyl)propyl]piperidine-4-carboxamide
CID 46774026
2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 58012067
1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-(3-methylphenyl)propan-1-one
CID 62366418
5-[[5-(2-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methyl]-1,3-dimethylbenzimidazol-2-one
CID 155460324

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-4-cyclopropyl-2-[5-(3-methylphenyl)-2-oxopentyl]-1,2,4-triazol-3-one?
The IUPAC name of 5-(2-chlorophenyl)-4-cyclopropyl-2-[5-(3-methylphenyl)-2-oxopentyl]-1,2,4-triazol-3-one (CID 147229860) is 5-(2-chlorophenyl)-4-cyclopropyl-2-[5-(3-methylphenyl)-2-oxopentyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(2-chlorophenyl)-4-cyclopropyl-2-[5-(3-methylphenyl)-2-oxopentyl]-1,2,4-triazol-3-one?
The canonical SMILES for 5-(2-chlorophenyl)-4-cyclopropyl-2-[5-(3-methylphenyl)-2-oxopentyl]-1,2,4-triazol-3-one is Cc1cccc(CCCC(=O)Cn2nc(-c3ccccc3Cl)n(C3CC3)c2=O)c1.
What is the InChIKey of 5-(2-chlorophenyl)-4-cyclopropyl-2-[5-(3-methylphenyl)-2-oxopentyl]-1,2,4-triazol-3-one?
The InChIKey is CIRXSARKEWNUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O2/c1-16-6-4-7-17(14-16)8-5-9-19(28)15-26-23(29)27(18-12-13-18)22(25-26)20-10-2-3-11-21(20)24/h2-4,6-7,10-11,14,18H,5,8-9,12-13,15H2,1H3.
What are the key properties of 5-(2-chlorophenyl)-4-cyclopropyl-2-[5-(3-methylphenyl)-2-oxopentyl]-1,2,4-triazol-3-one?
5-(2-chlorophenyl)-4-cyclopropyl-2-[5-(3-methylphenyl)-2-oxopentyl]-1,2,4-triazol-3-one has a molecular weight of 409.92 g/mol, XLogP of 4.60, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-4-cyclopropyl-2-[5-(3-methylphenyl)-2-oxopentyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 147229860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).