2-[3-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]triazol-4-yl]acetic acid

C15H18N4O3 — CID 82194813

IUPAC2-[3-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]triazol-4-yl]acetic acid
SMILESCc1cccc(NC(=O)C(C)n2nncc2CC(=O)O)c1C
InChIInChI=1S/C15H18N4O3/c1-9-5-4-6-13(10(9)2)17-15(22)11(3)19-12(7-14(20)21)8-16-18-19/h4-6,8,11H,7H2,1-3H3,(H,17,22)(H,20,21)
InChIKeyIRUMUCYVNPYPFL-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.72
Rot. Bonds5

About 2-[3-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]triazol-4-yl]acetic acid

2-[3-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]triazol-4-yl]acetic acid (PubChem CID 82194813) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is 2-[3-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]triazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]triazol-4-yl]acetic acid
PubChem CID82194813
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Name2-[3-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]triazol-4-yl]acetic acid
SMILESCc1cccc(NC(=O)C(C)n2nncc2CC(=O)O)c1C
InChIInChI=1S/C15H18N4O3/c1-9-5-4-6-13(10(9)2)17-15(22)11(3)19-12(7-14(20)21)8-16-18-19/h4-6,8,11H,7H2,1-3H3,(H,17,22)(H,20,21)
InChIKeyIRUMUCYVNPYPFL-UHFFFAOYSA-N
XLogP1.72
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(2,3-dimethylphenyl)-2-(6-oxopyridazin-1-yl)propanamide
CID 51868310
N-(2,3-dimethylphenyl)-2-(5-methylpyrazol-1-yl)propanamide
CID 19537151
2-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylacetic acid
CID 82180417
N-(2,3-dimethylphenyl)-2-(3-methylpyrazol-1-yl)propanamide
CID 19534180
(2S)-2-amino-N-(2,3-dimethylphenyl)propanamide
CID 22690572
2-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfonylacetic acid
CID 82180446
(2S)-2-[5-(4-chlorophenyl)-3-oxo-1,2,4-triazin-2-yl]-N-(2,3-dimethylphenyl)propanamide
CID 92902750
2-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]triazol-4-yl]acetic acid
CID 82194793
2-[2-(2,3-dimethylanilino)phenyl]acetic acid
CID 14762938
N-(2,3-dimethylphenyl)-2-piperazin-1-ylpropanamide
CID 43130569
(2S,3R)-N-(2,3-dimethylphenyl)-3-methyl-2-phenylpentanamide
CID 8714216
3-[2-(2,3-dimethylanilino)-2-oxoethyl]triazole-4-carboxylic acid
CID 82194727

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]triazol-4-yl]acetic acid?
The IUPAC name of 2-[3-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]triazol-4-yl]acetic acid (CID 82194813) is 2-[3-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]triazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]triazol-4-yl]acetic acid?
The canonical SMILES for 2-[3-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]triazol-4-yl]acetic acid is Cc1cccc(NC(=O)C(C)n2nncc2CC(=O)O)c1C.
What is the InChIKey of 2-[3-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]triazol-4-yl]acetic acid?
The InChIKey is IRUMUCYVNPYPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3/c1-9-5-4-6-13(10(9)2)17-15(22)11(3)19-12(7-14(20)21)8-16-18-19/h4-6,8,11H,7H2,1-3H3,(H,17,22)(H,20,21).
What are the key properties of 2-[3-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]triazol-4-yl]acetic acid?
2-[3-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]triazol-4-yl]acetic acid has a molecular weight of 302.33 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]triazol-4-yl]acetic acid is sourced from PubChem (CID 82194813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).