2-[1-[2-(4-methoxyanilino)-2-oxoethyl]triazol-4-yl]acetic acid

C13H14N4O4 — CID 107461336

IUPAC2-[1-[2-(4-methoxyanilino)-2-oxoethyl]triazol-4-yl]acetic acid
SMILESCOc1ccc(NC(=O)Cn2cc(CC(=O)O)nn2)cc1
InChIInChI=1S/C13H14N4O4/c1-21-11-4-2-9(3-5-11)14-12(18)8-17-7-10(15-16-17)6-13(19)20/h2-5,7H,6,8H2,1H3,(H,14,18)(H,19,20)
InChIKeyCEUWGVXFGLMABE-UHFFFAOYSA-N
MW290.28 g/mol
LogP0.55
Rot. Bonds6

About 2-[1-[2-(4-methoxyanilino)-2-oxoethyl]triazol-4-yl]acetic acid

2-[1-[2-(4-methoxyanilino)-2-oxoethyl]triazol-4-yl]acetic acid (PubChem CID 107461336) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is 2-[1-[2-(4-methoxyanilino)-2-oxoethyl]triazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(4-methoxyanilino)-2-oxoethyl]triazol-4-yl]acetic acid
PubChem CID107461336
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Name2-[1-[2-(4-methoxyanilino)-2-oxoethyl]triazol-4-yl]acetic acid
SMILESCOc1ccc(NC(=O)Cn2cc(CC(=O)O)nn2)cc1
InChIInChI=1S/C13H14N4O4/c1-21-11-4-2-9(3-5-11)14-12(18)8-17-7-10(15-16-17)6-13(19)20/h2-5,7H,6,8H2,1H3,(H,14,18)(H,19,20)
InChIKeyCEUWGVXFGLMABE-UHFFFAOYSA-N
XLogP0.55
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(1-hydroxyethyl)triazol-1-yl]-N-(4-methoxyphenyl)acetamide
CID 80742697
2-[1-[2-(2-methylanilino)-2-oxoethyl]triazol-4-yl]acetic acid
CID 107461798
2-(3-amino-1,2,4-triazol-1-yl)-N-(4-methoxyphenyl)acetamide
CID 60911192
2-[1-[2-(butan-2-ylamino)-2-oxoethyl]triazol-4-yl]acetic acid
CID 107461255
methyl 1-[2-(4-acetamidoanilino)-2-oxoethyl]triazole-4-carboxylate
CID 122241471
2-(3-aminopyrazol-1-yl)-N-(4-methoxyphenyl)acetamide
CID 55024845
N-(4-chlorophenyl)-2-[4-(ethylaminomethyl)triazol-1-yl]acetamide
CID 66192540
N-(4-chlorophenyl)-2-[4-(naphthalen-2-yloxymethyl)triazol-1-yl]acetamide
CID 162675638
2-[4-(4-methoxyphenyl)triazol-1-yl]-N-methylacetamide
CID 155020377
5-[4-fluoro-2-[[1-[2-(4-methoxyanilino)-2-oxoethyl]triazol-4-yl]methoxy]phenyl]-1,2-oxazole-3-carboxylic acid
CID 42612301
N-(4-methylphenyl)-2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]acetamide
CID 66194141
2-[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]-N-prop-2-enylacetamide
CID 100830958

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4-methoxyanilino)-2-oxoethyl]triazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[2-(4-methoxyanilino)-2-oxoethyl]triazol-4-yl]acetic acid (CID 107461336) is 2-[1-[2-(4-methoxyanilino)-2-oxoethyl]triazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-(4-methoxyanilino)-2-oxoethyl]triazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[2-(4-methoxyanilino)-2-oxoethyl]triazol-4-yl]acetic acid is COc1ccc(NC(=O)Cn2cc(CC(=O)O)nn2)cc1.
What is the InChIKey of 2-[1-[2-(4-methoxyanilino)-2-oxoethyl]triazol-4-yl]acetic acid?
The InChIKey is CEUWGVXFGLMABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c1-21-11-4-2-9(3-5-11)14-12(18)8-17-7-10(15-16-17)6-13(19)20/h2-5,7H,6,8H2,1H3,(H,14,18)(H,19,20).
What are the key properties of 2-[1-[2-(4-methoxyanilino)-2-oxoethyl]triazol-4-yl]acetic acid?
2-[1-[2-(4-methoxyanilino)-2-oxoethyl]triazol-4-yl]acetic acid has a molecular weight of 290.28 g/mol, XLogP of 0.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(4-methoxyanilino)-2-oxoethyl]triazol-4-yl]acetic acid is sourced from PubChem (CID 107461336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).