2-[2-(4-chlorophenyl)-2-oxoethyl]-5-cyclopropyl-4-phenyl-1,2,4-triazol-3-one

C19H16ClN3O2 — CID 90542428

IUPAC2-[2-(4-chlorophenyl)-2-oxoethyl]-5-cyclopropyl-4-phenyl-1,2,4-triazol-3-one
SMILESO=C(Cn1nc(C2CC2)n(-c2ccccc2)c1=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H16ClN3O2/c20-15-10-8-13(9-11-15)17(24)12-22-19(25)23(16-4-2-1-3-5-16)18(21-22)14-6-7-14/h1-5,8-11,14H,6-7,12H2
InChIKeyDUBGUYMKVMUDLF-UHFFFAOYSA-N
MW353.81 g/mol
LogP3.45
Rot. Bonds5

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

2-[2-(4-chlorophenyl)-2-oxoethyl]-5-cyclopropyl-4-phenyl-1,2,4-triazol-3-one (PubChem CID 90542428) has the molecular formula C19H16ClN3O2 and a molecular weight of 353.81 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-2-oxoethyl]-5-cyclopropyl-4-phenyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-2-oxoethyl]-5-cyclopropyl-4-phenyl-1,2,4-triazol-3-one
PubChem CID90542428
Molecular FormulaC19H16ClN3O2
Molecular Weight353.81 g/mol
Exact Mass353.09
IUPAC Name2-[2-(4-chlorophenyl)-2-oxoethyl]-5-cyclopropyl-4-phenyl-1,2,4-triazol-3-one
SMILESO=C(Cn1nc(C2CC2)n(-c2ccccc2)c1=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H16ClN3O2/c20-15-10-8-13(9-11-15)17(24)12-22-19(25)23(16-4-2-1-3-5-16)18(21-22)14-6-7-14/h1-5,8-11,14H,6-7,12H2
InChIKeyDUBGUYMKVMUDLF-UHFFFAOYSA-N
XLogP3.45
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)-N-(2-fluorophenyl)acetamide
CID 90542463
(4-chlorophenyl)-[4-[(3-cyclopropyl-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]methanone
CID 55626921
2,5-dichloro-N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]benzamide
CID 90541943
1-(4-chlorophenyl)-N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]cyclopentane-1-carboxamide
CID 90541991
2,4-dichloro-N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]benzamide
CID 90541942
4-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)butanenitrile
CID 90542503
5-cyclopropyl-2-(naphthalen-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-one
CID 90542420
2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)-N-(2,4-dimethylphenyl)acetamide
CID 90542404
2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)-N-(4-nitrophenyl)acetamide
CID 90542479
1-(5-chloro-2-methoxyphenyl)-3-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]urea
CID 90542095
methyl 4-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethylsulfamoyl]benzoate
CID 71793767
ethyl 2-[[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetyl]amino]benzoate
CID 90542475

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]-5-cyclopropyl-4-phenyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]-5-cyclopropyl-4-phenyl-1,2,4-triazol-3-one (CID 90542428) is 2-[2-(4-chlorophenyl)-2-oxoethyl]-5-cyclopropyl-4-phenyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-2-oxoethyl]-5-cyclopropyl-4-phenyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[2-(4-chlorophenyl)-2-oxoethyl]-5-cyclopropyl-4-phenyl-1,2,4-triazol-3-one is O=C(Cn1nc(C2CC2)n(-c2ccccc2)c1=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[2-(4-chlorophenyl)-2-oxoethyl]-5-cyclopropyl-4-phenyl-1,2,4-triazol-3-one?
The InChIKey is DUBGUYMKVMUDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O2/c20-15-10-8-13(9-11-15)17(24)12-22-19(25)23(16-4-2-1-3-5-16)18(21-22)14-6-7-14/h1-5,8-11,14H,6-7,12H2.
What are the key properties of 2-[2-(4-chlorophenyl)-2-oxoethyl]-5-cyclopropyl-4-phenyl-1,2,4-triazol-3-one?
2-[2-(4-chlorophenyl)-2-oxoethyl]-5-cyclopropyl-4-phenyl-1,2,4-triazol-3-one has a molecular weight of 353.81 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-2-oxoethyl]-5-cyclopropyl-4-phenyl-1,2,4-triazol-3-one is sourced from PubChem (CID 90542428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).