2-iodo-5-[(2-methyl-1,2,4-triazol-3-yl)sulfamoyl]benzoic acid

C10H9IN4O4S — CID 103962635

IUPAC2-iodo-5-[(2-methyl-1,2,4-triazol-3-yl)sulfamoyl]benzoic acid
SMILESCn1ncnc1NS(=O)(=O)c1ccc(I)c(C(=O)O)c1
InChIInChI=1S/C10H9IN4O4S/c1-15-10(12-5-13-15)14-20(18,19)6-2-3-8(11)7(4-6)9(16)17/h2-5H,1H3,(H,16,17)(H,12,13,14)
InChIKeyBSSSIGCOBGQOTE-UHFFFAOYSA-N
MW408.18 g/mol
LogP0.92
Rot. Bonds4

About 2-iodo-5-[(2-methyl-1,2,4-triazol-3-yl)sulfamoyl]benzoic acid

2-iodo-5-[(2-methyl-1,2,4-triazol-3-yl)sulfamoyl]benzoic acid (PubChem CID 103962635) has the molecular formula C10H9IN4O4S and a molecular weight of 408.18 g/mol. Its IUPAC name is 2-iodo-5-[(2-methyl-1,2,4-triazol-3-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-iodo-5-[(2-methyl-1,2,4-triazol-3-yl)sulfamoyl]benzoic acid
PubChem CID103962635
Molecular FormulaC10H9IN4O4S
Molecular Weight408.18 g/mol
Exact Mass407.94
IUPAC Name2-iodo-5-[(2-methyl-1,2,4-triazol-3-yl)sulfamoyl]benzoic acid
SMILESCn1ncnc1NS(=O)(=O)c1ccc(I)c(C(=O)O)c1
InChIInChI=1S/C10H9IN4O4S/c1-15-10(12-5-13-15)14-20(18,19)6-2-3-8(11)7(4-6)9(16)17/h2-5H,1H3,(H,16,17)(H,12,13,14)
InChIKeyBSSSIGCOBGQOTE-UHFFFAOYSA-N
XLogP0.92
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.18
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5-[(2,5-dimethylpyrazol-3-yl)sulfamoyl]-2-iodobenzoic acid
CID 103962212
2-iodo-5-(pyrimidin-2-ylsulfamoyl)benzoic acid
CID 103962224
N-(2-methyl-1,2,4-triazol-3-yl)-2,3-dihydro-1H-indene-5-sulfonamide
CID 71917726
5-(dimethylaminosulfamoyl)-2-iodobenzoic acid
CID 103962667
2-iodo-5-[(2-methyl-3-pyridinyl)sulfamoyl]benzoic acid
CID 103962591
5-(hydroxysulfamoyl)-2-iodobenzoic acid
CID 103962652
4-hydroxy-N-(2-methyl-1,2,4-triazol-3-yl)-3-nitrobenzenesulfonamide
CID 80708724
5-[(6-chloro-3-pyridinyl)sulfamoyl]-2-iodobenzoic acid
CID 103962654
2-iodo-5-[(1-methylpiperidin-3-yl)sulfamoyl]benzoic acid
CID 103962394
4-(4-bromophenyl)-N-(2-methyl-1,2,4-triazol-3-yl)benzenesulfonamide
CID 86814375
3-fluoro-N-(2-methyl-1,2,4-triazol-3-yl)-4-nitrobenzenesulfonamide
CID 82843001
5-[(2-fluorophenyl)sulfamoyl]-2-iodobenzoic acid
CID 103962204

Frequently Asked Questions

What is the IUPAC name of 2-iodo-5-[(2-methyl-1,2,4-triazol-3-yl)sulfamoyl]benzoic acid?
The IUPAC name of 2-iodo-5-[(2-methyl-1,2,4-triazol-3-yl)sulfamoyl]benzoic acid (CID 103962635) is 2-iodo-5-[(2-methyl-1,2,4-triazol-3-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 2-iodo-5-[(2-methyl-1,2,4-triazol-3-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 2-iodo-5-[(2-methyl-1,2,4-triazol-3-yl)sulfamoyl]benzoic acid is Cn1ncnc1NS(=O)(=O)c1ccc(I)c(C(=O)O)c1.
What is the InChIKey of 2-iodo-5-[(2-methyl-1,2,4-triazol-3-yl)sulfamoyl]benzoic acid?
The InChIKey is BSSSIGCOBGQOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9IN4O4S/c1-15-10(12-5-13-15)14-20(18,19)6-2-3-8(11)7(4-6)9(16)17/h2-5H,1H3,(H,16,17)(H,12,13,14).
What are the key properties of 2-iodo-5-[(2-methyl-1,2,4-triazol-3-yl)sulfamoyl]benzoic acid?
2-iodo-5-[(2-methyl-1,2,4-triazol-3-yl)sulfamoyl]benzoic acid has a molecular weight of 408.18 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-5-[(2-methyl-1,2,4-triazol-3-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 103962635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).