3-methoxy-4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)benzoic acid

C11H12N4O5S — CID 102694756

IUPAC3-methoxy-4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)benzoic acid
SMILESCOc1cc(C(=O)O)ccc1S(=O)(=O)NCc1ncn[nH]1
InChIInChI=1S/C11H12N4O5S/c1-20-8-4-7(11(16)17)2-3-9(8)21(18,19)14-5-10-12-6-13-15-10/h2-4,6,14H,5H2,1H3,(H,16,17)(H,12,13,15)
InChIKeyOJYABALIWKGIGK-UHFFFAOYSA-N
MW312.31 g/mol
LogP-0.01
Rot. Bonds6

About 3-methoxy-4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)benzoic acid

3-methoxy-4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)benzoic acid (PubChem CID 102694756) has the molecular formula C11H12N4O5S and a molecular weight of 312.31 g/mol. Its IUPAC name is 3-methoxy-4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name3-methoxy-4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)benzoic acid
PubChem CID102694756
Molecular FormulaC11H12N4O5S
Molecular Weight312.31 g/mol
Exact Mass312.05
IUPAC Name3-methoxy-4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)benzoic acid
SMILESCOc1cc(C(=O)O)ccc1S(=O)(=O)NCc1ncn[nH]1
InChIInChI=1S/C11H12N4O5S/c1-20-8-4-7(11(16)17)2-3-9(8)21(18,19)14-5-10-12-6-13-15-10/h2-4,6,14H,5H2,1H3,(H,16,17)(H,12,13,15)
InChIKeyOJYABALIWKGIGK-UHFFFAOYSA-N
XLogP-0.01
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.31
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-(1H-imidazol-2-ylmethylsulfamoyl)-3-methoxybenzoic acid
CID 102694997
3-methoxy-4-(thiophen-2-ylmethylsulfamoyl)benzoic acid
CID 102694688
methyl 4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)benzoate
CID 60983083
3-methoxy-4-(prop-2-ynylsulfamoyl)benzoic acid
CID 102694677
3-methoxy-4-(thiophen-3-ylmethylsulfamoyl)benzoic acid
CID 102694888
4-(4-hydroxybutylsulfamoyl)-3-methoxybenzoic acid
CID 106840483
4-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-3-methoxybenzoic acid
CID 102695239
4-(3-hydroxybutylsulfamoyl)-3-methoxybenzoic acid
CID 102695016
3-fluoro-4-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 54883492
3-amino-4-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 61111745
methyl 5-bromo-4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)thiophene-2-carboxylate
CID 60983211
4-(ethylaminomethyl)-2-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 106013479

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)benzoic acid?
The IUPAC name of 3-methoxy-4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)benzoic acid (CID 102694756) is 3-methoxy-4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)benzoic acid.
What is the SMILES notation for 3-methoxy-4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)benzoic acid?
The canonical SMILES for 3-methoxy-4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)benzoic acid is COc1cc(C(=O)O)ccc1S(=O)(=O)NCc1ncn[nH]1.
What is the InChIKey of 3-methoxy-4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)benzoic acid?
The InChIKey is OJYABALIWKGIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O5S/c1-20-8-4-7(11(16)17)2-3-9(8)21(18,19)14-5-10-12-6-13-15-10/h2-4,6,14H,5H2,1H3,(H,16,17)(H,12,13,15).
What are the key properties of 3-methoxy-4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)benzoic acid?
3-methoxy-4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)benzoic acid has a molecular weight of 312.31 g/mol, XLogP of -0.01, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)benzoic acid is sourced from PubChem (CID 102694756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).