5-bromo-2-[(1-methyltriazol-4-yl)methoxy]benzoic acid

C11H10BrN3O3 — CID 113437332

IUPAC5-bromo-2-[(1-methyltriazol-4-yl)methoxy]benzoic acid
SMILESCn1cc(COc2ccc(Br)cc2C(=O)O)nn1
InChIInChI=1S/C11H10BrN3O3/c1-15-5-8(13-14-15)6-18-10-3-2-7(12)4-9(10)11(16)17/h2-5H,6H2,1H3,(H,16,17)
InChIKeyRFSUIKBAGKYRII-UHFFFAOYSA-N
MW312.12 g/mol
LogP1.85
Rot. Bonds4

About 5-bromo-2-[(1-methyltriazol-4-yl)methoxy]benzoic acid

5-bromo-2-[(1-methyltriazol-4-yl)methoxy]benzoic acid (PubChem CID 113437332) has the molecular formula C11H10BrN3O3 and a molecular weight of 312.12 g/mol. Its IUPAC name is 5-bromo-2-[(1-methyltriazol-4-yl)methoxy]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[(1-methyltriazol-4-yl)methoxy]benzoic acid
PubChem CID113437332
Molecular FormulaC11H10BrN3O3
Molecular Weight312.12 g/mol
Exact Mass310.99
IUPAC Name5-bromo-2-[(1-methyltriazol-4-yl)methoxy]benzoic acid
SMILESCn1cc(COc2ccc(Br)cc2C(=O)O)nn1
InChIInChI=1S/C11H10BrN3O3/c1-15-5-8(13-14-15)6-18-10-3-2-7(12)4-9(10)11(16)17/h2-5H,6H2,1H3,(H,16,17)
InChIKeyRFSUIKBAGKYRII-UHFFFAOYSA-N
XLogP1.85
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.12
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-N'-hydroxy-2-[(1-methyltriazol-4-yl)methoxy]benzenecarboximidamide
CID 107043336
2-[(1-methyltriazol-4-yl)methoxy]-5-sulfamoylbenzoic acid
CID 107044349
(1S)-1-[4-bromo-2-[(1-methyltriazol-4-yl)methoxy]phenyl]ethanol
CID 107043932
5-bromo-2-(pyridin-2-ylmethoxy)benzoic acid
CID 28981361
5-bromo-2-[(6-methoxy-2-pyridinyl)methoxy]benzoic acid
CID 63984897
5-bromo-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)benzoic acid
CID 115331935
(1R)-1-[3-methyl-4-[(1-methyltriazol-4-yl)methoxy]phenyl]ethanol
CID 107043902
5-bromo-2-nonoxybenzoic acid
CID 43129492
5-bromo-2-(furan-3-ylmethoxy)benzoic acid
CID 107729545
3-chloro-5-methoxy-4-[(1-methyltriazol-4-yl)methoxy]benzoic acid
CID 104651180
5-bromo-2-(2-methylprop-2-enoxy)benzoic acid
CID 103604045
(E)-3-[5-bromo-3-methyl-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-enoic acid
CID 107044199

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(1-methyltriazol-4-yl)methoxy]benzoic acid?
The IUPAC name of 5-bromo-2-[(1-methyltriazol-4-yl)methoxy]benzoic acid (CID 113437332) is 5-bromo-2-[(1-methyltriazol-4-yl)methoxy]benzoic acid.
What is the SMILES notation for 5-bromo-2-[(1-methyltriazol-4-yl)methoxy]benzoic acid?
The canonical SMILES for 5-bromo-2-[(1-methyltriazol-4-yl)methoxy]benzoic acid is Cn1cc(COc2ccc(Br)cc2C(=O)O)nn1.
What is the InChIKey of 5-bromo-2-[(1-methyltriazol-4-yl)methoxy]benzoic acid?
The InChIKey is RFSUIKBAGKYRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O3/c1-15-5-8(13-14-15)6-18-10-3-2-7(12)4-9(10)11(16)17/h2-5H,6H2,1H3,(H,16,17).
What are the key properties of 5-bromo-2-[(1-methyltriazol-4-yl)methoxy]benzoic acid?
5-bromo-2-[(1-methyltriazol-4-yl)methoxy]benzoic acid has a molecular weight of 312.12 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(1-methyltriazol-4-yl)methoxy]benzoic acid is sourced from PubChem (CID 113437332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).