1-[2-(3-bromoanilino)-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid

C13H13BrN4O3 — CID 62061233

IUPAC1-[2-(3-bromoanilino)-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1CC(=O)Nc1cccc(Br)c1
InChIInChI=1S/C13H13BrN4O3/c1-2-10-12(13(20)21)16-17-18(10)7-11(19)15-9-5-3-4-8(14)6-9/h3-6H,2,7H2,1H3,(H,15,19)(H,20,21)
InChIKeyMUTCMVYVFVPVHC-UHFFFAOYSA-N
MW353.18 g/mol
LogP1.94
Rot. Bonds5

About 1-[2-(3-bromoanilino)-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid

1-[2-(3-bromoanilino)-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid (PubChem CID 62061233) has the molecular formula C13H13BrN4O3 and a molecular weight of 353.18 g/mol. Its IUPAC name is 1-[2-(3-bromoanilino)-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-bromoanilino)-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid
PubChem CID62061233
Molecular FormulaC13H13BrN4O3
Molecular Weight353.18 g/mol
Exact Mass352.02
IUPAC Name1-[2-(3-bromoanilino)-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1CC(=O)Nc1cccc(Br)c1
InChIInChI=1S/C13H13BrN4O3/c1-2-10-12(13(20)21)16-17-18(10)7-11(19)15-9-5-3-4-8(14)6-9/h3-6H,2,7H2,1H3,(H,15,19)(H,20,21)
InChIKeyMUTCMVYVFVPVHC-UHFFFAOYSA-N
XLogP1.94
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.18
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(aminomethyl)-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid
CID 103121776
1-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid
CID 62060120
1-[2-(2-carbamoylanilino)-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid
CID 94935368
1-[2-(3-methylanilino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 82194590
5-(2-aminoethyl)-1-(2-anilino-2-oxoethyl)triazole-4-carboxylic acid
CID 103118960
1-[2-(3-bromoanilino)-2-oxoethyl]triazole-4-carboxylic acid
CID 62059614
N-(3-bromophenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 2695518
5-cyclopropyl-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid
CID 82194598
5-ethyl-1-[2-oxo-2-(propylamino)ethyl]triazole-4-carboxylic acid
CID 62060940
5-ethyl-1-[2-(2-methoxyethylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 62059798
1-[2-(cyclopropylamino)-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid
CID 62061081
1-[2-(3-bromoanilino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 43565364

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromoanilino)-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid?
The IUPAC name of 1-[2-(3-bromoanilino)-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid (CID 62061233) is 1-[2-(3-bromoanilino)-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(3-bromoanilino)-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(3-bromoanilino)-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid is CCc1c(C(=O)O)nnn1CC(=O)Nc1cccc(Br)c1.
What is the InChIKey of 1-[2-(3-bromoanilino)-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid?
The InChIKey is MUTCMVYVFVPVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O3/c1-2-10-12(13(20)21)16-17-18(10)7-11(19)15-9-5-3-4-8(14)6-9/h3-6H,2,7H2,1H3,(H,15,19)(H,20,21).
What are the key properties of 1-[2-(3-bromoanilino)-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid?
1-[2-(3-bromoanilino)-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid has a molecular weight of 353.18 g/mol, XLogP of 1.94, 5 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]-5-ethyltriazole-4-carboxylic acid is sourced from PubChem (CID 62061233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).