4-[5-(4-chlorophenyl)-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-1,5,5-trimethylpyrrolidin-2-one

C17H21ClN4O2 — CID 131913892

IUPAC4-[5-(4-chlorophenyl)-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-1,5,5-trimethylpyrrolidin-2-one
SMILESCN1C(=O)CC(c2nc(-c3ccc(Cl)cc3)nn2CCO)C1(C)C
InChIInChI=1S/C17H21ClN4O2/c1-17(2)13(10-14(24)21(17)3)16-19-15(20-22(16)8-9-23)11-4-6-12(18)7-5-11/h4-7,13,23H,8-10H2,1-3H3
InChIKeyZKLAMXWUMHAUCJ-UHFFFAOYSA-N
MW348.83 g/mol
LogP2.32
Rot. Bonds4

About 4-[5-(4-chlorophenyl)-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-1,5,5-trimethylpyrrolidin-2-one

4-[5-(4-chlorophenyl)-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-1,5,5-trimethylpyrrolidin-2-one (PubChem CID 131913892) has the molecular formula C17H21ClN4O2 and a molecular weight of 348.83 g/mol. Its IUPAC name is 4-[5-(4-chlorophenyl)-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-1,5,5-trimethylpyrrolidin-2-one.

Molecular Properties

Compound Name4-[5-(4-chlorophenyl)-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-1,5,5-trimethylpyrrolidin-2-one
PubChem CID131913892
Molecular FormulaC17H21ClN4O2
Molecular Weight348.83 g/mol
Exact Mass348.14
IUPAC Name4-[5-(4-chlorophenyl)-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-1,5,5-trimethylpyrrolidin-2-one
SMILESCN1C(=O)CC(c2nc(-c3ccc(Cl)cc3)nn2CCO)C1(C)C
InChIInChI=1S/C17H21ClN4O2/c1-17(2)13(10-14(24)21(17)3)16-19-15(20-22(16)8-9-23)11-4-6-12(18)7-5-11/h4-7,13,23H,8-10H2,1-3H3
InChIKeyZKLAMXWUMHAUCJ-UHFFFAOYSA-N
XLogP2.32
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[5-(4-chlorophenyl)-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-1,5,5-trimethylpyrrolidin-2-one with MolForge

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Related Compounds

2-[5-(2-aminopropan-2-yl)-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]ethanol
CID 131902122
(7R)-N-(4-chlorophenyl)-2-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 135881630
2-[5-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one
CID 136932868
2-(4-chlorophenyl)-N-(4-ethylphenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 4909447
3-[5-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-4-hydroxy-5,5-dimethylthiophen-2-one
CID 136932863
2-(4-chlorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-5-ol
CID 117128680
2-(4-chlorophenyl)-N-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 4910489
5-chloro-3-(4-chlorophenyl)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]-1,2,4-triazole
CID 136556765
1-[5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]pentan-1-one
CID 46269766
4-chloro-N-[[5-methyl-3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]benzamide
CID 5186361
N-[5-(4-chlorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-2,2,2-trifluoroacetamide
CID 156612581
4-[2-(2-hydroxyethyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-(3-hydroxyphenyl)pyrrolidin-2-one
CID 72896063

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-chlorophenyl)-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-1,5,5-trimethylpyrrolidin-2-one?
The IUPAC name of 4-[5-(4-chlorophenyl)-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-1,5,5-trimethylpyrrolidin-2-one (CID 131913892) is 4-[5-(4-chlorophenyl)-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-1,5,5-trimethylpyrrolidin-2-one.
What is the SMILES notation for 4-[5-(4-chlorophenyl)-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-1,5,5-trimethylpyrrolidin-2-one?
The canonical SMILES for 4-[5-(4-chlorophenyl)-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-1,5,5-trimethylpyrrolidin-2-one is CN1C(=O)CC(c2nc(-c3ccc(Cl)cc3)nn2CCO)C1(C)C.
What is the InChIKey of 4-[5-(4-chlorophenyl)-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-1,5,5-trimethylpyrrolidin-2-one?
The InChIKey is ZKLAMXWUMHAUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O2/c1-17(2)13(10-14(24)21(17)3)16-19-15(20-22(16)8-9-23)11-4-6-12(18)7-5-11/h4-7,13,23H,8-10H2,1-3H3.
What are the key properties of 4-[5-(4-chlorophenyl)-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-1,5,5-trimethylpyrrolidin-2-one?
4-[5-(4-chlorophenyl)-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-1,5,5-trimethylpyrrolidin-2-one has a molecular weight of 348.83 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-chlorophenyl)-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-1,5,5-trimethylpyrrolidin-2-one is sourced from PubChem (CID 131913892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).