1-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]triazole-4-carboxylic acid

C11H8BrClN4O3 — CID 62060401

IUPAC1-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]triazole-4-carboxylic acid
SMILESO=C(Cn1cc(C(=O)O)nn1)Nc1ccc(Br)cc1Cl
InChIInChI=1S/C11H8BrClN4O3/c12-6-1-2-8(7(13)3-6)14-10(18)5-17-4-9(11(19)20)15-16-17/h1-4H,5H2,(H,14,18)(H,19,20)
InChIKeyCVEYMTMXPMTHNX-UHFFFAOYSA-N
MW359.57 g/mol
LogP2.03
Rot. Bonds4

About 1-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]triazole-4-carboxylic acid

1-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]triazole-4-carboxylic acid (PubChem CID 62060401) has the molecular formula C11H8BrClN4O3 and a molecular weight of 359.57 g/mol. Its IUPAC name is 1-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]triazole-4-carboxylic acid
PubChem CID62060401
Molecular FormulaC11H8BrClN4O3
Molecular Weight359.57 g/mol
Exact Mass357.95
IUPAC Name1-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]triazole-4-carboxylic acid
SMILESO=C(Cn1cc(C(=O)O)nn1)Nc1ccc(Br)cc1Cl
InChIInChI=1S/C11H8BrClN4O3/c12-6-1-2-8(7(13)3-6)14-10(18)5-17-4-9(11(19)20)15-16-17/h1-4H,5H2,(H,14,18)(H,19,20)
InChIKeyCVEYMTMXPMTHNX-UHFFFAOYSA-N
XLogP2.03
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.57
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-bromo-2-chlorophenyl)-2-[4-(1-hydroxyethyl)triazol-1-yl]acetamide
CID 81444684
N-(4-bromo-2-chlorophenyl)-2-[4-(methylaminomethyl)triazol-1-yl]acetamide
CID 66193871
2-[4-(3-aminopropyl)triazol-1-yl]-N-(4-bromo-2-chlorophenyl)acetamide
CID 106220930
1-[2-(3-bromoanilino)-2-oxoethyl]triazole-4-carboxylic acid
CID 62059614
N-(4-bromo-2-chlorophenyl)-2-(1,2,4-triazol-4-yl)acetamide
CID 166188233
N-(4-bromo-2-chlorophenyl)-2-hydroxyacetamide
CID 43558842
1-[2-(2-aminoanilino)-2-oxoethyl]triazole-4-carboxylic acid
CID 66289742
2-[4-[(4-bromo-2-methylphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66291024
N-(2-chloro-4-methylphenyl)-2-(4-formyltriazol-1-yl)acetamide
CID 66215979
1-[2-oxo-2-(pyridin-4-ylamino)ethyl]triazole-4-carboxylic acid
CID 66288893
N-(4-bromo-2-chlorophenyl)-2-(4-ethylpiperazin-1-yl)acetamide
CID 6469594
2-(4-acetylpiperazin-1-yl)-N-(4-bromo-2-chlorophenyl)acetamide
CID 24564935

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]triazole-4-carboxylic acid (CID 62060401) is 1-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]triazole-4-carboxylic acid is O=C(Cn1cc(C(=O)O)nn1)Nc1ccc(Br)cc1Cl.
What is the InChIKey of 1-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]triazole-4-carboxylic acid?
The InChIKey is CVEYMTMXPMTHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClN4O3/c12-6-1-2-8(7(13)3-6)14-10(18)5-17-4-9(11(19)20)15-16-17/h1-4H,5H2,(H,14,18)(H,19,20).
What are the key properties of 1-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]triazole-4-carboxylic acid?
1-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]triazole-4-carboxylic acid has a molecular weight of 359.57 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 62060401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).