3-bromo-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid

C12H13BrN4O2 — CID 106304223

IUPAC3-bromo-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid
SMILESCCn1cnnc1CNc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C12H13BrN4O2/c1-2-17-7-15-16-11(17)6-14-10-4-3-8(12(18)19)5-9(10)13/h3-5,7,14H,2,6H2,1H3,(H,18,19)
InChIKeyROGXVQDVEATNNH-UHFFFAOYSA-N
MW325.17 g/mol
LogP2.37
Rot. Bonds5

About 3-bromo-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid

3-bromo-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid (PubChem CID 106304223) has the molecular formula C12H13BrN4O2 and a molecular weight of 325.17 g/mol. Its IUPAC name is 3-bromo-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid
PubChem CID106304223
Molecular FormulaC12H13BrN4O2
Molecular Weight325.17 g/mol
Exact Mass324.02
IUPAC Name3-bromo-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid
SMILESCCn1cnnc1CNc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C12H13BrN4O2/c1-2-17-7-15-16-11(17)6-14-10-4-3-8(12(18)19)5-9(10)13/h3-5,7,14H,2,6H2,1H3,(H,18,19)
InChIKeyROGXVQDVEATNNH-UHFFFAOYSA-N
XLogP2.37
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.17
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide
CID 106303033
3-amino-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid
CID 106304038
2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]pyridine-4-carboxylic acid
CID 106303289
methyl 3-amino-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoate
CID 106304059
3-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]-4-fluorobenzoic acid
CID 106303533
3-bromo-4-(2,2-dimethylbutylamino)benzoic acid
CID 103464837
3-bromo-4-[(4-ethylphenyl)methylamino]benzoic acid
CID 106900797
4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-6-methylpyridine-3-carboxylic acid
CID 114170871
2-amino-3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid
CID 114170962
2-amino-5-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]pyridine-4-carboxylic acid
CID 114195553
4-bromo-2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzonitrile
CID 114170832
3-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid
CID 106303775

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid?
The IUPAC name of 3-bromo-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid (CID 106304223) is 3-bromo-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid?
The canonical SMILES for 3-bromo-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid is CCn1cnnc1CNc1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid?
The InChIKey is ROGXVQDVEATNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O2/c1-2-17-7-15-16-11(17)6-14-10-4-3-8(12(18)19)5-9(10)13/h3-5,7,14H,2,6H2,1H3,(H,18,19).
What are the key properties of 3-bromo-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid?
3-bromo-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid has a molecular weight of 325.17 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid is sourced from PubChem (CID 106304223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).