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

C11H12N4O5S — CID 107044349

IUPAC2-[(1-methyltriazol-4-yl)methoxy]-5-sulfamoylbenzoic acid
SMILESCn1cc(COc2ccc(S(N)(=O)=O)cc2C(=O)O)nn1
InChIInChI=1S/C11H12N4O5S/c1-15-5-7(13-14-15)6-20-10-3-2-8(21(12,18)19)4-9(10)11(16)17/h2-5H,6H2,1H3,(H,16,17)(H2,12,18,19)
InChIKeyCPJKHTSECUAAJA-UHFFFAOYSA-N
MW312.31 g/mol
LogP-0.26
Rot. Bonds5

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

2-[(1-methyltriazol-4-yl)methoxy]-5-sulfamoylbenzoic acid (PubChem CID 107044349) has the molecular formula C11H12N4O5S and a molecular weight of 312.31 g/mol. Its IUPAC name is 2-[(1-methyltriazol-4-yl)methoxy]-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name2-[(1-methyltriazol-4-yl)methoxy]-5-sulfamoylbenzoic acid
PubChem CID107044349
Molecular FormulaC11H12N4O5S
Molecular Weight312.31 g/mol
Exact Mass312.05
IUPAC Name2-[(1-methyltriazol-4-yl)methoxy]-5-sulfamoylbenzoic acid
SMILESCn1cc(COc2ccc(S(N)(=O)=O)cc2C(=O)O)nn1
InChIInChI=1S/C11H12N4O5S/c1-15-5-7(13-14-15)6-20-10-3-2-8(21(12,18)19)4-9(10)11(16)17/h2-5H,6H2,1H3,(H,16,17)(H2,12,18,19)
InChIKeyCPJKHTSECUAAJA-UHFFFAOYSA-N
XLogP-0.26
TPSA137.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.31
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-bromo-2-[(1-methyltriazol-4-yl)methoxy]benzoic acid
CID 113437332
2-hexoxy-5-sulfamoylbenzoic acid
CID 43322679
2,3-difluoro-4-[(1-methyltriazol-4-yl)methoxy]benzenesulfonamide
CID 107044380
2-(3-amino-2-methyl-3-oxopropoxy)-5-sulfamoylbenzoic acid
CID 82921997
2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-5-sulfamoylbenzoic acid
CID 82913263
5-bromo-N'-hydroxy-2-[(1-methyltriazol-4-yl)methoxy]benzenecarboximidamide
CID 107043336
2-(3-carboxypropoxy)-5-sulfamoylbenzoic acid
CID 43342335
4-[(2-bromo-4-methylphenoxy)methyl]-1-methyltriazole
CID 103866242
2-but-3-enoxy-5-sulfamoylbenzoic acid
CID 43322681
4-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-1-methyltriazole
CID 107044072
2-pent-4-enoxy-5-sulfamoylbenzoic acid
CID 79114371
2-[3-(ethylamino)-3-oxopropoxy]-5-sulfamoylbenzoic acid
CID 82913282

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methyltriazol-4-yl)methoxy]-5-sulfamoylbenzoic acid?
The IUPAC name of 2-[(1-methyltriazol-4-yl)methoxy]-5-sulfamoylbenzoic acid (CID 107044349) is 2-[(1-methyltriazol-4-yl)methoxy]-5-sulfamoylbenzoic acid.
What is the SMILES notation for 2-[(1-methyltriazol-4-yl)methoxy]-5-sulfamoylbenzoic acid?
The canonical SMILES for 2-[(1-methyltriazol-4-yl)methoxy]-5-sulfamoylbenzoic acid is Cn1cc(COc2ccc(S(N)(=O)=O)cc2C(=O)O)nn1.
What is the InChIKey of 2-[(1-methyltriazol-4-yl)methoxy]-5-sulfamoylbenzoic acid?
The InChIKey is CPJKHTSECUAAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O5S/c1-15-5-7(13-14-15)6-20-10-3-2-8(21(12,18)19)4-9(10)11(16)17/h2-5H,6H2,1H3,(H,16,17)(H2,12,18,19).
What are the key properties of 2-[(1-methyltriazol-4-yl)methoxy]-5-sulfamoylbenzoic acid?
2-[(1-methyltriazol-4-yl)methoxy]-5-sulfamoylbenzoic acid has a molecular weight of 312.31 g/mol, XLogP of -0.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyltriazol-4-yl)methoxy]-5-sulfamoylbenzoic acid is sourced from PubChem (CID 107044349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).