4-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2,2-diethyl-4-oxobutanoic acid

C16H19ClN4O3 — CID 18144249

IUPAC4-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2,2-diethyl-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)Nc1cc(Cl)ccc1-n1cncn1)C(=O)O
InChIInChI=1S/C16H19ClN4O3/c1-3-16(4-2,15(23)24)8-14(22)20-12-7-11(17)5-6-13(12)21-10-18-9-19-21/h5-7,9-10H,3-4,8H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyCPZOXPAOMQOTCA-UHFFFAOYSA-N
MW350.81 g/mol
LogP3.14
Rot. Bonds7

About 4-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2,2-diethyl-4-oxobutanoic acid

4-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2,2-diethyl-4-oxobutanoic acid (PubChem CID 18144249) has the molecular formula C16H19ClN4O3 and a molecular weight of 350.81 g/mol. Its IUPAC name is 4-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2,2-diethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2,2-diethyl-4-oxobutanoic acid
PubChem CID18144249
Molecular FormulaC16H19ClN4O3
Molecular Weight350.81 g/mol
Exact Mass350.11
IUPAC Name4-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2,2-diethyl-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)Nc1cc(Cl)ccc1-n1cncn1)C(=O)O
InChIInChI=1S/C16H19ClN4O3/c1-3-16(4-2,15(23)24)8-14(22)20-12-7-11(17)5-6-13(12)21-10-18-9-19-21/h5-7,9-10H,3-4,8H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyCPZOXPAOMQOTCA-UHFFFAOYSA-N
XLogP3.14
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.81
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(ethylamino)propanamide
CID 62833924
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(ethylamino)butanamide
CID 62838457
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] butanoate
CID 7796667
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2,5-dichloroanilino)acetamide
CID 37474179
2-bromo-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]butanamide
CID 62855749
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(tetrazol-1-yl)propanamide
CID 125433118
2-[[5-chloro-2-(1,2,4-triazol-1-yl)anilino]methyl]-2-methylbutan-1-ol
CID 81412888
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2-fluorophenyl)acetamide
CID 18084476
[(1R)-1-(2-chlorophenyl)ethyl]-[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]azanium
CID 9306640
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 78828711
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2-fluorophenyl)sulfanylacetamide
CID 7964673
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]-[2-(dimethylamino)-2-oxoethyl]-methylazanium
CID 8712458

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2,2-diethyl-4-oxobutanoic acid?
The IUPAC name of 4-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2,2-diethyl-4-oxobutanoic acid (CID 18144249) is 4-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2,2-diethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2,2-diethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2,2-diethyl-4-oxobutanoic acid is CCC(CC)(CC(=O)Nc1cc(Cl)ccc1-n1cncn1)C(=O)O.
What is the InChIKey of 4-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2,2-diethyl-4-oxobutanoic acid?
The InChIKey is CPZOXPAOMQOTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O3/c1-3-16(4-2,15(23)24)8-14(22)20-12-7-11(17)5-6-13(12)21-10-18-9-19-21/h5-7,9-10H,3-4,8H2,1-2H3,(H,20,22)(H,23,24).
What are the key properties of 4-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2,2-diethyl-4-oxobutanoic acid?
4-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2,2-diethyl-4-oxobutanoic acid has a molecular weight of 350.81 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2,2-diethyl-4-oxobutanoic acid is sourced from PubChem (CID 18144249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).