3-chloro-5-methoxy-4-[(1-methyltriazol-4-yl)methoxy]benzoic acid

C12H12ClN3O4 — CID 104651180

IUPAC3-chloro-5-methoxy-4-[(1-methyltriazol-4-yl)methoxy]benzoic acid
SMILESCOc1cc(C(=O)O)cc(Cl)c1OCc1cn(C)nn1
InChIInChI=1S/C12H12ClN3O4/c1-16-5-8(14-15-16)6-20-11-9(13)3-7(12(17)18)4-10(11)19-2/h3-5H,6H2,1-2H3,(H,17,18)
InChIKeyICSTXFRVEZPHBD-UHFFFAOYSA-N
MW297.70 g/mol
LogP1.75
Rot. Bonds5

About 3-chloro-5-methoxy-4-[(1-methyltriazol-4-yl)methoxy]benzoic acid

3-chloro-5-methoxy-4-[(1-methyltriazol-4-yl)methoxy]benzoic acid (PubChem CID 104651180) has the molecular formula C12H12ClN3O4 and a molecular weight of 297.70 g/mol. Its IUPAC name is 3-chloro-5-methoxy-4-[(1-methyltriazol-4-yl)methoxy]benzoic acid.

Molecular Properties

Compound Name3-chloro-5-methoxy-4-[(1-methyltriazol-4-yl)methoxy]benzoic acid
PubChem CID104651180
Molecular FormulaC12H12ClN3O4
Molecular Weight297.70 g/mol
Exact Mass297.05
IUPAC Name3-chloro-5-methoxy-4-[(1-methyltriazol-4-yl)methoxy]benzoic acid
SMILESCOc1cc(C(=O)O)cc(Cl)c1OCc1cn(C)nn1
InChIInChI=1S/C12H12ClN3O4/c1-16-5-8(14-15-16)6-20-11-9(13)3-7(12(17)18)4-10(11)19-2/h3-5H,6H2,1-2H3,(H,17,18)
InChIKeyICSTXFRVEZPHBD-UHFFFAOYSA-N
XLogP1.75
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.70
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-4-[(1-ethylpyrazol-4-yl)methoxy]-5-methoxybenzoic acid
CID 62127778
3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxybenzoic acid
CID 8706920
3-chloro-4-[(1-ethylimidazol-2-yl)methoxy]-5-methoxybenzoic acid
CID 62737339
3-chloro-5-methoxy-4-(thiophen-3-ylmethoxy)benzoic acid
CID 43646189
3-chloro-4-(cyanomethoxy)-5-methoxybenzoic acid
CID 28898022
3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)benzoic acid
CID 16770015
3-chloro-4-(ethoxymethoxy)-5-methoxybenzoic acid
CID 65369806
3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxybenzoic acid
CID 8707053
4-[2-(carbamoylamino)-2-oxoethoxy]-3-chloro-5-methoxybenzoic acid
CID 28898007
3-chloro-4-(2-hydroxyacetyl)oxy-5-methoxybenzoic acid
CID 117053258
4-(3-amino-2,2-dimethylpropoxy)-3-chloro-5-methoxybenzoic acid
CID 117053248
5-bromo-2-[(1-methyltriazol-4-yl)methoxy]benzoic acid
CID 113437332

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-methoxy-4-[(1-methyltriazol-4-yl)methoxy]benzoic acid?
The IUPAC name of 3-chloro-5-methoxy-4-[(1-methyltriazol-4-yl)methoxy]benzoic acid (CID 104651180) is 3-chloro-5-methoxy-4-[(1-methyltriazol-4-yl)methoxy]benzoic acid.
What is the SMILES notation for 3-chloro-5-methoxy-4-[(1-methyltriazol-4-yl)methoxy]benzoic acid?
The canonical SMILES for 3-chloro-5-methoxy-4-[(1-methyltriazol-4-yl)methoxy]benzoic acid is COc1cc(C(=O)O)cc(Cl)c1OCc1cn(C)nn1.
What is the InChIKey of 3-chloro-5-methoxy-4-[(1-methyltriazol-4-yl)methoxy]benzoic acid?
The InChIKey is ICSTXFRVEZPHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O4/c1-16-5-8(14-15-16)6-20-11-9(13)3-7(12(17)18)4-10(11)19-2/h3-5H,6H2,1-2H3,(H,17,18).
What are the key properties of 3-chloro-5-methoxy-4-[(1-methyltriazol-4-yl)methoxy]benzoic acid?
3-chloro-5-methoxy-4-[(1-methyltriazol-4-yl)methoxy]benzoic acid has a molecular weight of 297.70 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-methoxy-4-[(1-methyltriazol-4-yl)methoxy]benzoic acid is sourced from PubChem (CID 104651180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).