4-iodo-N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)benzenesulfonamide

C10H11IN4O2S2 — CID 25047142

IUPAC4-iodo-N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)benzenesulfonamide
SMILESCSc1nc(NS(=O)(=O)c2ccc(I)cc2)nn1C
InChIInChI=1S/C10H11IN4O2S2/c1-15-10(18-2)12-9(13-15)14-19(16,17)8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,13,14)
InChIKeyLHVCZBQPPLDZRZ-UHFFFAOYSA-N
MW410.26 g/mol
LogP1.94
Rot. Bonds4

About 4-iodo-N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)benzenesulfonamide

4-iodo-N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)benzenesulfonamide (PubChem CID 25047142) has the molecular formula C10H11IN4O2S2 and a molecular weight of 410.26 g/mol. Its IUPAC name is 4-iodo-N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-iodo-N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)benzenesulfonamide
PubChem CID25047142
Molecular FormulaC10H11IN4O2S2
Molecular Weight410.26 g/mol
Exact Mass409.94
IUPAC Name4-iodo-N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)benzenesulfonamide
SMILESCSc1nc(NS(=O)(=O)c2ccc(I)cc2)nn1C
InChIInChI=1S/C10H11IN4O2S2/c1-15-10(18-2)12-9(13-15)14-19(16,17)8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,13,14)
InChIKeyLHVCZBQPPLDZRZ-UHFFFAOYSA-N
XLogP1.94
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.26
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-cyano-N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)benzenesulfonamide
CID 25044190
5-cyano-2-methyl-N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)benzenesulfonamide
CID 167769145
4-(methanesulfonamido)-N-(2-methyltetrazol-5-yl)benzenesulfonamide
CID 167789221
4-ethyl-N-(4-iodophenyl)benzenesulfonamide
CID 1305687
N-(4,6-dimethyl-2-pyridinyl)-4-iodobenzenesulfonamide
CID 4992211
4-iodo-N-[2-[(4-iodophenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 100820100
N-(4-iodophenyl)-4-(propylamino)benzenesulfonamide
CID 62142672
4-iodo-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
CID 38011101
4-iodo-N-quinolin-8-ylbenzenesulfonamide
CID 25048748
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-1,3,5-trimethylpyrazole-4-sulfonamide
CID 19683754
N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-iodobenzenesulfonamide
CID 122324445
4-[(1-methyl-1,2,4-triazol-3-yl)sulfamoyl]benzenesulfonyl fluoride
CID 126838161

Frequently Asked Questions

What is the IUPAC name of 4-iodo-N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)benzenesulfonamide?
The IUPAC name of 4-iodo-N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)benzenesulfonamide (CID 25047142) is 4-iodo-N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-iodo-N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)benzenesulfonamide?
The canonical SMILES for 4-iodo-N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)benzenesulfonamide is CSc1nc(NS(=O)(=O)c2ccc(I)cc2)nn1C.
What is the InChIKey of 4-iodo-N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)benzenesulfonamide?
The InChIKey is LHVCZBQPPLDZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11IN4O2S2/c1-15-10(18-2)12-9(13-15)14-19(16,17)8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,13,14).
What are the key properties of 4-iodo-N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)benzenesulfonamide?
4-iodo-N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)benzenesulfonamide has a molecular weight of 410.26 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)benzenesulfonamide is sourced from PubChem (CID 25047142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).