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

C11H9BrN4O3 — CID 62059614

IUPAC1-[2-(3-bromoanilino)-2-oxoethyl]triazole-4-carboxylic acid
SMILESO=C(Cn1cc(C(=O)O)nn1)Nc1cccc(Br)c1
InChIInChI=1S/C11H9BrN4O3/c12-7-2-1-3-8(4-7)13-10(17)6-16-5-9(11(18)19)14-15-16/h1-5H,6H2,(H,13,17)(H,18,19)
InChIKeyFLNQYDNWQBCTMW-UHFFFAOYSA-N
MW325.12 g/mol
LogP1.38
Rot. Bonds4

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

1-[2-(3-bromoanilino)-2-oxoethyl]triazole-4-carboxylic acid (PubChem CID 62059614) has the molecular formula C11H9BrN4O3 and a molecular weight of 325.12 g/mol. Its IUPAC name is 1-[2-(3-bromoanilino)-2-oxoethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-bromoanilino)-2-oxoethyl]triazole-4-carboxylic acid
PubChem CID62059614
Molecular FormulaC11H9BrN4O3
Molecular Weight325.12 g/mol
Exact Mass323.99
IUPAC Name1-[2-(3-bromoanilino)-2-oxoethyl]triazole-4-carboxylic acid
SMILESO=C(Cn1cc(C(=O)O)nn1)Nc1cccc(Br)c1
InChIInChI=1S/C11H9BrN4O3/c12-7-2-1-3-8(4-7)13-10(17)6-16-5-9(11(18)19)14-15-16/h1-5H,6H2,(H,13,17)(H,18,19)
InChIKeyFLNQYDNWQBCTMW-UHFFFAOYSA-N
XLogP1.38
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.12
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-bromophenyl)-2-(4-formyltriazol-1-yl)acetamide
CID 66216003
1-[2-[3-(methylaminomethyl)anilino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66289946
1-[2-oxo-2-(pyridin-4-ylamino)ethyl]triazole-4-carboxylic acid
CID 66288893
1-[2-(3-bromoanilino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 43565364
1-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]triazole-4-carboxylic acid
CID 62060401
1-[2-[4-(2-hydroxyethyl)anilino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66289113
1-[2-(3-fluoro-4-methoxyanilino)-2-oxoethyl]triazole-4-carboxylic acid
CID 66289937
1-[2-oxo-2-(1H-pyrazol-4-ylamino)ethyl]triazole-4-carboxylic acid
CID 66290982
2-[4-(aminomethyl)pyrazol-1-yl]-N-(3-bromophenyl)acetamide
CID 55168361
1-[2-(2-aminoanilino)-2-oxoethyl]triazole-4-carboxylic acid
CID 66289742
1-[2-(3-bromoanilino)-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid
CID 62061233
1-[2-[(1-ethylpyrazol-4-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66287862

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromoanilino)-2-oxoethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(3-bromoanilino)-2-oxoethyl]triazole-4-carboxylic acid (CID 62059614) is 1-[2-(3-bromoanilino)-2-oxoethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(3-bromoanilino)-2-oxoethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(3-bromoanilino)-2-oxoethyl]triazole-4-carboxylic acid is O=C(Cn1cc(C(=O)O)nn1)Nc1cccc(Br)c1.
What is the InChIKey of 1-[2-(3-bromoanilino)-2-oxoethyl]triazole-4-carboxylic acid?
The InChIKey is FLNQYDNWQBCTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN4O3/c12-7-2-1-3-8(4-7)13-10(17)6-16-5-9(11(18)19)14-15-16/h1-5H,6H2,(H,13,17)(H,18,19).
What are the key properties of 1-[2-(3-bromoanilino)-2-oxoethyl]triazole-4-carboxylic acid?
1-[2-(3-bromoanilino)-2-oxoethyl]triazole-4-carboxylic acid has a molecular weight of 325.12 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromoanilino)-2-oxoethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 62059614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).