3-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid

C12H12BrN3O3 — CID 61391227

IUPAC3-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid
SMILESCc1nnc(COc2c(Br)cccc2C(=O)O)n1C
InChIInChI=1S/C12H12BrN3O3/c1-7-14-15-10(16(7)2)6-19-11-8(12(17)18)4-3-5-9(11)13/h3-5H,6H2,1-2H3,(H,17,18)
InChIKeyDSLQPZCZTMYYPV-UHFFFAOYSA-N
MW326.15 g/mol
LogP2.16
Rot. Bonds4

About 3-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid

3-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid (PubChem CID 61391227) has the molecular formula C12H12BrN3O3 and a molecular weight of 326.15 g/mol. Its IUPAC name is 3-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid.

Molecular Properties

Compound Name3-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid
PubChem CID61391227
Molecular FormulaC12H12BrN3O3
Molecular Weight326.15 g/mol
Exact Mass325.01
IUPAC Name3-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid
SMILESCc1nnc(COc2c(Br)cccc2C(=O)O)n1C
InChIInChI=1S/C12H12BrN3O3/c1-7-14-15-10(16(7)2)6-19-11-8(12(17)18)4-3-5-9(11)13/h3-5H,6H2,1-2H3,(H,17,18)
InChIKeyDSLQPZCZTMYYPV-UHFFFAOYSA-N
XLogP2.16
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzoic 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

3-bromo-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)benzoic acid
CID 107077960
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorobenzoic acid
CID 113281400
5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid
CID 43524871
3-bromo-2-[(2-methylphenyl)methoxy]benzoic acid
CID 61391214
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]pyridine-4-carboxylic acid
CID 81445898
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3,5-difluorobenzoic acid
CID 79888084
3-bromo-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid
CID 61391170
3,5-dibromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]aniline
CID 43524973
3-bromo-2-(2-butoxyethoxy)benzoic acid
CID 54956549
3-bromo-2-(2,2,2-trifluoroethoxy)benzoic acid
CID 61391092
3-bromo-2-[(4-iodophenyl)methoxy]benzoic acid
CID 65478431
3-bromo-2-(2-hydroxyethoxy)benzoic acid
CID 61391225

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid?
The IUPAC name of 3-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid (CID 61391227) is 3-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid.
What is the SMILES notation for 3-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid?
The canonical SMILES for 3-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid is Cc1nnc(COc2c(Br)cccc2C(=O)O)n1C.
What is the InChIKey of 3-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid?
The InChIKey is DSLQPZCZTMYYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O3/c1-7-14-15-10(16(7)2)6-19-11-8(12(17)18)4-3-5-9(11)13/h3-5H,6H2,1-2H3,(H,17,18).
What are the key properties of 3-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid?
3-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid has a molecular weight of 326.15 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid is sourced from PubChem (CID 61391227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).