5-(3-chlorophenyl)-2-[5-(2-hydroxyethyl)-2-pyridinyl]-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one

C21H23ClN4O3 — CID 149019882

IUPAC5-(3-chlorophenyl)-2-[5-(2-hydroxyethyl)-2-pyridinyl]-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one
SMILESCC(C)CC(=O)Cn1c(-c2cccc(Cl)c2)nn(-c2ccc(CCO)cn2)c1=O
InChIInChI=1S/C21H23ClN4O3/c1-14(2)10-18(28)13-25-20(16-4-3-5-17(22)11-16)24-26(21(25)29)19-7-6-15(8-9-27)12-23-19/h3-7,11-12,14,27H,8-10,13H2,1-2H3
InChIKeyQDGKLTBDTQDUSR-UHFFFAOYSA-N
MW414.89 g/mol
LogP2.90
Rot. Bonds8

About 5-(3-chlorophenyl)-2-[5-(2-hydroxyethyl)-2-pyridinyl]-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one

5-(3-chlorophenyl)-2-[5-(2-hydroxyethyl)-2-pyridinyl]-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one (PubChem CID 149019882) has the molecular formula C21H23ClN4O3 and a molecular weight of 414.89 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-2-[5-(2-hydroxyethyl)-2-pyridinyl]-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(3-chlorophenyl)-2-[5-(2-hydroxyethyl)-2-pyridinyl]-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one
PubChem CID149019882
Molecular FormulaC21H23ClN4O3
Molecular Weight414.89 g/mol
Exact Mass414.15
IUPAC Name5-(3-chlorophenyl)-2-[5-(2-hydroxyethyl)-2-pyridinyl]-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one
SMILESCC(C)CC(=O)Cn1c(-c2cccc(Cl)c2)nn(-c2ccc(CCO)cn2)c1=O
InChIInChI=1S/C21H23ClN4O3/c1-14(2)10-18(28)13-25-20(16-4-3-5-17(22)11-16)24-26(21(25)29)19-7-6-15(8-9-27)12-23-19/h3-7,11-12,14,27H,8-10,13H2,1-2H3
InChIKeyQDGKLTBDTQDUSR-UHFFFAOYSA-N
XLogP2.90
TPSA90.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-(3-chlorophenyl)-2-[5-(2-hydroxyethyl)-2-pyridinyl]-4-(4-methyl-2-oxopentyl)-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

5-(3-chloro-4-fluorophenyl)-4-(4-methyl-2-oxopentyl)-2-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-1,2,4-triazol-3-one
CID 161345670
5-(3-chlorophenyl)-4-(4,4-dimethyl-2-oxopentyl)-2-(5-ethenyl-2-pyridinyl)-1,2,4-triazol-3-one
CID 159182359
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-(5-ethenyl-2-pyridinyl)-5-(4-fluoro-3-methoxyphenyl)-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one
CID 158278704
3-[4-(4-methyl-2-oxopentyl)-5-oxo-1-[4-(2-piperidin-1-ylethyl)phenyl]-1,2,4-triazol-3-yl]benzonitrile
CID 161182578
2-[2-(3-chlorophenyl)pyrimidin-5-yl]ethanol
CID 67322383
2-[6-(3-methylphenyl)-3-pyridinyl]ethanol
CID 117001661
2-[3-(4-fluoro-3-methoxyphenyl)-1-[5-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethyl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]-N-propan-2-ylacetamide
CID 56952501
5-(4-fluoro-3-methoxyphenyl)-2-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one
CID 147891657
2-[3-(3-chlorophenyl)-1-[4-(2-morpholin-4-ylethyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]-N-cyclobutylacetamide
CID 56952399
2-[2-(3-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-[(3,4-dimethylphenyl)methyl]acetamide
CID 51369032
N-benzyl-2-[2-(3-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]acetamide
CID 51368921

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-2-[5-(2-hydroxyethyl)-2-pyridinyl]-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one?
The IUPAC name of 5-(3-chlorophenyl)-2-[5-(2-hydroxyethyl)-2-pyridinyl]-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one (CID 149019882) is 5-(3-chlorophenyl)-2-[5-(2-hydroxyethyl)-2-pyridinyl]-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(3-chlorophenyl)-2-[5-(2-hydroxyethyl)-2-pyridinyl]-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one?
The canonical SMILES for 5-(3-chlorophenyl)-2-[5-(2-hydroxyethyl)-2-pyridinyl]-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one is CC(C)CC(=O)Cn1c(-c2cccc(Cl)c2)nn(-c2ccc(CCO)cn2)c1=O.
What is the InChIKey of 5-(3-chlorophenyl)-2-[5-(2-hydroxyethyl)-2-pyridinyl]-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one?
The InChIKey is QDGKLTBDTQDUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O3/c1-14(2)10-18(28)13-25-20(16-4-3-5-17(22)11-16)24-26(21(25)29)19-7-6-15(8-9-27)12-23-19/h3-7,11-12,14,27H,8-10,13H2,1-2H3.
What are the key properties of 5-(3-chlorophenyl)-2-[5-(2-hydroxyethyl)-2-pyridinyl]-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one?
5-(3-chlorophenyl)-2-[5-(2-hydroxyethyl)-2-pyridinyl]-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one has a molecular weight of 414.89 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-2-[5-(2-hydroxyethyl)-2-pyridinyl]-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 149019882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).