2-[3-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]triazol-4-yl]acetic acid

C14H16N4O4 — CID 82194819

IUPAC2-[3-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]triazol-4-yl]acetic acid
SMILESCOc1ccc(C)cc1NC(=O)Cn1nncc1CC(=O)O
InChIInChI=1S/C14H16N4O4/c1-9-3-4-12(22-2)11(5-9)16-13(19)8-18-10(6-14(20)21)7-15-17-18/h3-5,7H,6,8H2,1-2H3,(H,16,19)(H,20,21)
InChIKeyDZMXDPFQADXGAZ-UHFFFAOYSA-N
MW304.31 g/mol
LogP0.86
Rot. Bonds6

About 2-[3-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]triazol-4-yl]acetic acid

2-[3-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]triazol-4-yl]acetic acid (PubChem CID 82194819) has the molecular formula C14H16N4O4 and a molecular weight of 304.31 g/mol. Its IUPAC name is 2-[3-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]triazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]triazol-4-yl]acetic acid
PubChem CID82194819
Molecular FormulaC14H16N4O4
Molecular Weight304.31 g/mol
Exact Mass304.12
IUPAC Name2-[3-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]triazol-4-yl]acetic acid
SMILESCOc1ccc(C)cc1NC(=O)Cn1nncc1CC(=O)O
InChIInChI=1S/C14H16N4O4/c1-9-3-4-12(22-2)11(5-9)16-13(19)8-18-10(6-14(20)21)7-15-17-18/h3-5,7H,6,8H2,1-2H3,(H,16,19)(H,20,21)
InChIKeyDZMXDPFQADXGAZ-UHFFFAOYSA-N
XLogP0.86
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[2-(4-acetamidoanilino)-2-oxoethyl]triazol-4-yl]acetic acid
CID 94935663
2-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide
CID 1447930
2-(4-chloro-3-methylpyrazol-1-yl)-N-(2-methoxy-5-methylphenyl)acetamide
CID 19518329
2-(azocan-1-yl)-N-(2-methoxy-5-methylphenyl)acetamide
CID 4800986
N,N'-bis(2-methoxy-5-methylphenyl)pentanediamide
CID 5142107
2-[4-(2-aminoethyl)triazol-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 116642311
2-[5-acetamido-3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 50812995
2-[3-(3,4-dimethylphenyl)-6-oxopyridazin-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 7666344
(2S)-1-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119910879
1-[(2-methoxyacetyl)amino]-3-(2-methoxy-5-methylphenyl)urea
CID 2206228
N-(2-methoxy-5-methylphenyl)-4-oxopentanamide
CID 60636995
N'-(2,5-dimethoxyphenyl)-N-(2-methoxy-5-methylphenyl)propanediamide
CID 108955778

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]triazol-4-yl]acetic acid?
The IUPAC name of 2-[3-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]triazol-4-yl]acetic acid (CID 82194819) is 2-[3-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]triazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]triazol-4-yl]acetic acid?
The canonical SMILES for 2-[3-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]triazol-4-yl]acetic acid is COc1ccc(C)cc1NC(=O)Cn1nncc1CC(=O)O.
What is the InChIKey of 2-[3-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]triazol-4-yl]acetic acid?
The InChIKey is DZMXDPFQADXGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4/c1-9-3-4-12(22-2)11(5-9)16-13(19)8-18-10(6-14(20)21)7-15-17-18/h3-5,7H,6,8H2,1-2H3,(H,16,19)(H,20,21).
What are the key properties of 2-[3-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]triazol-4-yl]acetic acid?
2-[3-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]triazol-4-yl]acetic acid has a molecular weight of 304.31 g/mol, XLogP of 0.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]triazol-4-yl]acetic acid is sourced from PubChem (CID 82194819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).