2-bromo-6-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid

C12H13BrN4O2 — CID 114170983

IUPAC2-bromo-6-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid
SMILESCCn1cnnc1CNc1cccc(Br)c1C(=O)O
InChIInChI=1S/C12H13BrN4O2/c1-2-17-7-15-16-10(17)6-14-9-5-3-4-8(13)11(9)12(18)19/h3-5,7,14H,2,6H2,1H3,(H,18,19)
InChIKeyDEHZRHNZHKDFMA-UHFFFAOYSA-N
MW325.17 g/mol
LogP2.37
Rot. Bonds5

About 2-bromo-6-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid

2-bromo-6-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid (PubChem CID 114170983) has the molecular formula C12H13BrN4O2 and a molecular weight of 325.17 g/mol. Its IUPAC name is 2-bromo-6-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name2-bromo-6-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid
PubChem CID114170983
Molecular FormulaC12H13BrN4O2
Molecular Weight325.17 g/mol
Exact Mass324.02
IUPAC Name2-bromo-6-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid
SMILESCCn1cnnc1CNc1cccc(Br)c1C(=O)O
InChIInChI=1S/C12H13BrN4O2/c1-2-17-7-15-16-10(17)6-14-9-5-3-4-8(13)11(9)12(18)19/h3-5,7,14H,2,6H2,1H3,(H,18,19)
InChIKeyDEHZRHNZHKDFMA-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

2-amino-3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid
CID 114170962
3-bromo-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid
CID 106304223
3-amino-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid
CID 106304038
3-amino-2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid
CID 106304058
3-bromo-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide
CID 106303033
2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-N-methylbenzenesulfonamide
CID 106303504
4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-6-methylpyridine-3-carboxylic acid
CID 114170871
2-amino-5-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]pyridine-4-carboxylic acid
CID 114195553
2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-3-fluoropyridine-4-carboxylic acid
CID 114170880
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
2-bromo-6-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoic acid
CID 114888374

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid?
The IUPAC name of 2-bromo-6-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid (CID 114170983) is 2-bromo-6-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid.
What is the SMILES notation for 2-bromo-6-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid?
The canonical SMILES for 2-bromo-6-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid is CCn1cnnc1CNc1cccc(Br)c1C(=O)O.
What is the InChIKey of 2-bromo-6-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid?
The InChIKey is DEHZRHNZHKDFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O2/c1-2-17-7-15-16-10(17)6-14-9-5-3-4-8(13)11(9)12(18)19/h3-5,7,14H,2,6H2,1H3,(H,18,19).
What are the key properties of 2-bromo-6-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid?
2-bromo-6-[(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 2-bromo-6-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid is sourced from PubChem (CID 114170983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).