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

C12H12FN3O3 — CID 113281400

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorobenzoic acid
SMILESCc1nnc(COc2ccc(F)cc2C(=O)O)n1C
InChIInChI=1S/C12H12FN3O3/c1-7-14-15-11(16(7)2)6-19-10-4-3-8(13)5-9(10)12(17)18/h3-5H,6H2,1-2H3,(H,17,18)
InChIKeyGPANDOFZZQZAJQ-UHFFFAOYSA-N
MW265.24 g/mol
LogP1.54
Rot. Bonds4

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

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorobenzoic acid (PubChem CID 113281400) has the molecular formula C12H12FN3O3 and a molecular weight of 265.24 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorobenzoic acid
PubChem CID113281400
Molecular FormulaC12H12FN3O3
Molecular Weight265.24 g/mol
Exact Mass265.09
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorobenzoic acid
SMILESCc1nnc(COc2ccc(F)cc2C(=O)O)n1C
InChIInChI=1S/C12H12FN3O3/c1-7-14-15-11(16(7)2)6-19-10-4-3-8(13)5-9(10)12(17)18/h3-5H,6H2,1-2H3,(H,17,18)
InChIKeyGPANDOFZZQZAJQ-UHFFFAOYSA-N
XLogP1.54
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.24
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid
CID 43524871
(E)-3-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorophenyl]prop-2-enoic acid
CID 107699612
5-fluoro-2-[(1-methylimidazol-2-yl)methoxy]benzoic acid
CID 71741821
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]pyridine-4-carboxylic acid
CID 81445898
2-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorophenyl]ethanamine
CID 107700439
(1S)-1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-4-fluorophenyl]ethanol
CID 78932436
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3,5-difluorobenzoic acid
CID 79888084
3-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid
CID 61391227
1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-4-fluorophenyl]ethanamine
CID 55145919
tert-butyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzoate
CID 86801576
5-fluoro-2-[(2-methylphenyl)methoxy]benzoic acid
CID 113281422
N-[[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorophenyl]methyl]cyclopropanamine
CID 107696420

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorobenzoic acid?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorobenzoic acid (CID 113281400) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorobenzoic acid.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorobenzoic acid?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorobenzoic acid is Cc1nnc(COc2ccc(F)cc2C(=O)O)n1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorobenzoic acid?
The InChIKey is GPANDOFZZQZAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O3/c1-7-14-15-11(16(7)2)6-19-10-4-3-8(13)5-9(10)12(17)18/h3-5H,6H2,1-2H3,(H,17,18).
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorobenzoic acid?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorobenzoic acid has a molecular weight of 265.24 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorobenzoic acid is sourced from PubChem (CID 113281400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).