5-(3-chlorophenyl)-4-(4,4-dimethyl-2-oxopentyl)-2-(5-ethenyl-2-pyridinyl)-1,2,4-triazol-3-one

C22H23ClN4O2 — CID 159182359

IUPAC5-(3-chlorophenyl)-4-(4,4-dimethyl-2-oxopentyl)-2-(5-ethenyl-2-pyridinyl)-1,2,4-triazol-3-one
SMILESC=Cc1ccc(-n2nc(-c3cccc(Cl)c3)n(CC(=O)CC(C)(C)C)c2=O)nc1
InChIInChI=1S/C22H23ClN4O2/c1-5-15-9-10-19(24-13-15)27-21(29)26(14-18(28)12-22(2,3)4)20(25-27)16-7-6-8-17(23)11-16/h5-11,13H,1,12,14H2,2-4H3
InChIKeyKNBHLLXPGRTQAM-UHFFFAOYSA-N
MW410.91 g/mol
LogP4.40
Rot. Bonds6

About 5-(3-chlorophenyl)-4-(4,4-dimethyl-2-oxopentyl)-2-(5-ethenyl-2-pyridinyl)-1,2,4-triazol-3-one

5-(3-chlorophenyl)-4-(4,4-dimethyl-2-oxopentyl)-2-(5-ethenyl-2-pyridinyl)-1,2,4-triazol-3-one (PubChem CID 159182359) has the molecular formula C22H23ClN4O2 and a molecular weight of 410.91 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-4-(4,4-dimethyl-2-oxopentyl)-2-(5-ethenyl-2-pyridinyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(3-chlorophenyl)-4-(4,4-dimethyl-2-oxopentyl)-2-(5-ethenyl-2-pyridinyl)-1,2,4-triazol-3-one
PubChem CID159182359
Molecular FormulaC22H23ClN4O2
Molecular Weight410.91 g/mol
Exact Mass410.15
IUPAC Name5-(3-chlorophenyl)-4-(4,4-dimethyl-2-oxopentyl)-2-(5-ethenyl-2-pyridinyl)-1,2,4-triazol-3-one
SMILESC=Cc1ccc(-n2nc(-c3cccc(Cl)c3)n(CC(=O)CC(C)(C)C)c2=O)nc1
InChIInChI=1S/C22H23ClN4O2/c1-5-15-9-10-19(24-13-15)27-21(29)26(14-18(28)12-22(2,3)4)20(25-27)16-7-6-8-17(23)11-16/h5-11,13H,1,12,14H2,2-4H3
InChIKeyKNBHLLXPGRTQAM-UHFFFAOYSA-N
XLogP4.40
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-(3-chlorophenyl)-4-(4,4-dimethyl-2-oxopentyl)-2-(5-ethenyl-2-pyridinyl)-1,2,4-triazol-3-one with MolForge

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Related Compounds

5-(3-chlorophenyl)-2-[5-(2-hydroxyethyl)-2-pyridinyl]-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one
CID 149019882
2-(5-ethenyl-2-pyridinyl)-5-(4-fluoro-3-methoxyphenyl)-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one
CID 158278704
N-tert-butyl-2-[3-(3-chlorophenyl)-1-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]acetamide
CID 56952998
2-[2-(3-chlorophenyl)-6-methylimidazo[4,5-b]pyridin-3-yl]acetic acid
CID 82061437
2-[3-(3-chlorophenyl)-1-[4-(2-morpholin-4-ylethyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]-N-cyclobutylacetamide
CID 56952399
N-tert-butyl-2-[4-(3-chlorophenyl)-1-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-5-oxo-1,2,4-triazol-3-yl]acetamide
CID 90370534
5-(3-chlorophenyl)-7-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 53156620
3-(3-chlorophenyl)-N-(5-methyl-2-pyridinyl)prop-2-enamide
CID 4548014
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)ethanone
CID 56528726
tert-butyl 2-[7-(3-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate
CID 30849824
3-(3-chlorophenyl)-1-methylpyrazole-4-carboxylic acid
CID 43141384
5-(4-chlorophenyl)-2-[[1-(3-chlorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-oxopropyl)-1,2,4-triazol-3-one
CID 138629456

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-4-(4,4-dimethyl-2-oxopentyl)-2-(5-ethenyl-2-pyridinyl)-1,2,4-triazol-3-one?
The IUPAC name of 5-(3-chlorophenyl)-4-(4,4-dimethyl-2-oxopentyl)-2-(5-ethenyl-2-pyridinyl)-1,2,4-triazol-3-one (CID 159182359) is 5-(3-chlorophenyl)-4-(4,4-dimethyl-2-oxopentyl)-2-(5-ethenyl-2-pyridinyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(3-chlorophenyl)-4-(4,4-dimethyl-2-oxopentyl)-2-(5-ethenyl-2-pyridinyl)-1,2,4-triazol-3-one?
The canonical SMILES for 5-(3-chlorophenyl)-4-(4,4-dimethyl-2-oxopentyl)-2-(5-ethenyl-2-pyridinyl)-1,2,4-triazol-3-one is C=Cc1ccc(-n2nc(-c3cccc(Cl)c3)n(CC(=O)CC(C)(C)C)c2=O)nc1.
What is the InChIKey of 5-(3-chlorophenyl)-4-(4,4-dimethyl-2-oxopentyl)-2-(5-ethenyl-2-pyridinyl)-1,2,4-triazol-3-one?
The InChIKey is KNBHLLXPGRTQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O2/c1-5-15-9-10-19(24-13-15)27-21(29)26(14-18(28)12-22(2,3)4)20(25-27)16-7-6-8-17(23)11-16/h5-11,13H,1,12,14H2,2-4H3.
What are the key properties of 5-(3-chlorophenyl)-4-(4,4-dimethyl-2-oxopentyl)-2-(5-ethenyl-2-pyridinyl)-1,2,4-triazol-3-one?
5-(3-chlorophenyl)-4-(4,4-dimethyl-2-oxopentyl)-2-(5-ethenyl-2-pyridinyl)-1,2,4-triazol-3-one has a molecular weight of 410.91 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-4-(4,4-dimethyl-2-oxopentyl)-2-(5-ethenyl-2-pyridinyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 159182359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).