1-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid

C12H12BrN5O3 — CID 62060120

IUPAC1-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1CC(=O)Nc1ccc(Br)cn1
InChIInChI=1S/C12H12BrN5O3/c1-2-8-11(12(20)21)16-17-18(8)6-10(19)15-9-4-3-7(13)5-14-9/h3-5H,2,6H2,1H3,(H,20,21)(H,14,15,19)
InChIKeyCPBFXNDVLLDVBB-UHFFFAOYSA-N
MW354.16 g/mol
LogP1.33
Rot. Bonds5

About 1-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid

1-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid (PubChem CID 62060120) has the molecular formula C12H12BrN5O3 and a molecular weight of 354.16 g/mol. Its IUPAC name is 1-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid
PubChem CID62060120
Molecular FormulaC12H12BrN5O3
Molecular Weight354.16 g/mol
Exact Mass353.01
IUPAC Name1-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1CC(=O)Nc1ccc(Br)cn1
InChIInChI=1S/C12H12BrN5O3/c1-2-8-11(12(20)21)16-17-18(8)6-10(19)15-9-4-3-7(13)5-14-9/h3-5H,2,6H2,1H3,(H,20,21)(H,14,15,19)
InChIKeyCPBFXNDVLLDVBB-UHFFFAOYSA-N
XLogP1.33
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.16
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(3-bromoanilino)-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid
CID 62061233
5-ethyl-1-[2-(2-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid
CID 62061235
1-[(4-bromophenyl)methyl]-5-ethyltriazole-4-carboxylic acid
CID 53489605
1-[2-(butan-2-ylamino)-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid
CID 62061079
5-ethyl-1-[2-oxo-2-(propylamino)ethyl]triazole-4-carboxylic acid
CID 62060940
N-(5-bromo-2-pyridinyl)-2-(5-methylpyrazol-1-yl)acetamide
CID 19522706
1-[(5-bromo-2-pyridinyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 113455779
2-[4-(1-aminopropyl)triazol-1-yl]-N-(5-bromo-2-pyridinyl)acetamide
CID 106227521
1-[2-(4-bromo-2-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylic acid
CID 112707371
N-(5-bromo-2-pyridinyl)-2-ethoxyacetamide
CID 60655115
5-(aminomethyl)-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid
CID 103121776
4-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-N-ethylpiperazine-1-carboxamide
CID 86913488

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid?
The IUPAC name of 1-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid (CID 62060120) is 1-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid is CCc1c(C(=O)O)nnn1CC(=O)Nc1ccc(Br)cn1.
What is the InChIKey of 1-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid?
The InChIKey is CPBFXNDVLLDVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN5O3/c1-2-8-11(12(20)21)16-17-18(8)6-10(19)15-9-4-3-7(13)5-14-9/h3-5H,2,6H2,1H3,(H,20,21)(H,14,15,19).
What are the key properties of 1-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid?
1-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid has a molecular weight of 354.16 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid is sourced from PubChem (CID 62060120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).