1-[2-(3-fluoro-4-methoxyanilino)-2-oxoethyl]triazole-4-carboxylic acid

C12H11FN4O4 — CID 66289937

IUPAC1-[2-(3-fluoro-4-methoxyanilino)-2-oxoethyl]triazole-4-carboxylic acid
SMILESCOc1ccc(NC(=O)Cn2cc(C(=O)O)nn2)cc1F
InChIInChI=1S/C12H11FN4O4/c1-21-10-3-2-7(4-8(10)13)14-11(18)6-17-5-9(12(19)20)15-16-17/h2-5H,6H2,1H3,(H,14,18)(H,19,20)
InChIKeyKIOYGKGPHZCVSA-UHFFFAOYSA-N
MW294.24 g/mol
LogP0.76
Rot. Bonds5

About 1-[2-(3-fluoro-4-methoxyanilino)-2-oxoethyl]triazole-4-carboxylic acid

1-[2-(3-fluoro-4-methoxyanilino)-2-oxoethyl]triazole-4-carboxylic acid (PubChem CID 66289937) has the molecular formula C12H11FN4O4 and a molecular weight of 294.24 g/mol. Its IUPAC name is 1-[2-(3-fluoro-4-methoxyanilino)-2-oxoethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-fluoro-4-methoxyanilino)-2-oxoethyl]triazole-4-carboxylic acid
PubChem CID66289937
Molecular FormulaC12H11FN4O4
Molecular Weight294.24 g/mol
Exact Mass294.08
IUPAC Name1-[2-(3-fluoro-4-methoxyanilino)-2-oxoethyl]triazole-4-carboxylic acid
SMILESCOc1ccc(NC(=O)Cn2cc(C(=O)O)nn2)cc1F
InChIInChI=1S/C12H11FN4O4/c1-21-10-3-2-7(4-8(10)13)14-11(18)6-17-5-9(12(19)20)15-16-17/h2-5H,6H2,1H3,(H,14,18)(H,19,20)
InChIKeyKIOYGKGPHZCVSA-UHFFFAOYSA-N
XLogP0.76
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.24
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]triazole-4-carboxylate
CID 122241516
1-[2-oxo-2-(pyridin-4-ylamino)ethyl]triazole-4-carboxylic acid
CID 66288893
1-[2-(3-bromoanilino)-2-oxoethyl]triazole-4-carboxylic acid
CID 62059614
1-[2-(2,6-difluoro-3-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid
CID 82803193
1-[2-[3-(methylaminomethyl)anilino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66289946
1-[2-[4-(2-hydroxyethyl)anilino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66289113
2-[2-(3-fluoro-4-methoxyanilino)-2-oxoethyl]sulfanylacetic acid
CID 113427666
methyl 1-[2-(4-acetamidoanilino)-2-oxoethyl]triazole-4-carboxylate
CID 122241471
2-(4-acetamidotriazol-1-yl)-N-(3-chloro-4-methoxyphenyl)acetamide
CID 112521508
2-[4-(2-aminoethyl)triazol-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 116642136
N-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluorophenyl]-2-(4-propan-2-yltriazol-1-yl)acetamide
CID 135368212
N-(3-fluoro-4-methoxyphenyl)-2-(4-methoxyphenyl)acetamide
CID 110776473

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluoro-4-methoxyanilino)-2-oxoethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(3-fluoro-4-methoxyanilino)-2-oxoethyl]triazole-4-carboxylic acid (CID 66289937) is 1-[2-(3-fluoro-4-methoxyanilino)-2-oxoethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(3-fluoro-4-methoxyanilino)-2-oxoethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(3-fluoro-4-methoxyanilino)-2-oxoethyl]triazole-4-carboxylic acid is COc1ccc(NC(=O)Cn2cc(C(=O)O)nn2)cc1F.
What is the InChIKey of 1-[2-(3-fluoro-4-methoxyanilino)-2-oxoethyl]triazole-4-carboxylic acid?
The InChIKey is KIOYGKGPHZCVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4O4/c1-21-10-3-2-7(4-8(10)13)14-11(18)6-17-5-9(12(19)20)15-16-17/h2-5H,6H2,1H3,(H,14,18)(H,19,20).
What are the key properties of 1-[2-(3-fluoro-4-methoxyanilino)-2-oxoethyl]triazole-4-carboxylic acid?
1-[2-(3-fluoro-4-methoxyanilino)-2-oxoethyl]triazole-4-carboxylic acid has a molecular weight of 294.24 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluoro-4-methoxyanilino)-2-oxoethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 66289937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).