4-cyclopropyl-5-(3-iodophenyl)-1,2,4-triazole-3-sulfonamide

C11H11IN4O2S — CID 113366348

IUPAC4-cyclopropyl-5-(3-iodophenyl)-1,2,4-triazole-3-sulfonamide
SMILESNS(=O)(=O)c1nnc(-c2cccc(I)c2)n1C1CC1
InChIInChI=1S/C11H11IN4O2S/c12-8-3-1-2-7(6-8)10-14-15-11(19(13,17)18)16(10)9-4-5-9/h1-3,6,9H,4-5H2,(H2,13,17,18)
InChIKeyGKCNTJGBYAIONR-UHFFFAOYSA-N
MW390.21 g/mol
LogP1.53
Rot. Bonds3

About 4-cyclopropyl-5-(3-iodophenyl)-1,2,4-triazole-3-sulfonamide

4-cyclopropyl-5-(3-iodophenyl)-1,2,4-triazole-3-sulfonamide (PubChem CID 113366348) has the molecular formula C11H11IN4O2S and a molecular weight of 390.21 g/mol. Its IUPAC name is 4-cyclopropyl-5-(3-iodophenyl)-1,2,4-triazole-3-sulfonamide.

Molecular Properties

Compound Name4-cyclopropyl-5-(3-iodophenyl)-1,2,4-triazole-3-sulfonamide
PubChem CID113366348
Molecular FormulaC11H11IN4O2S
Molecular Weight390.21 g/mol
Exact Mass389.96
IUPAC Name4-cyclopropyl-5-(3-iodophenyl)-1,2,4-triazole-3-sulfonamide
SMILESNS(=O)(=O)c1nnc(-c2cccc(I)c2)n1C1CC1
InChIInChI=1S/C11H11IN4O2S/c12-8-3-1-2-7(6-8)10-14-15-11(19(13,17)18)16(10)9-4-5-9/h1-3,6,9H,4-5H2,(H2,13,17,18)
InChIKeyGKCNTJGBYAIONR-UHFFFAOYSA-N
XLogP1.53
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.21
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-cyclopropyl-5-(3-iodophenyl)-1,2,4-triazole-3-sulfonyl chloride
CID 113366071
4-cyclopropyl-5-(3-methylimidazol-4-yl)-1,2,4-triazole-3-sulfonamide
CID 103512439
3,5-bis(3-iodophenyl)-4-phenyl-1,2,4-triazole
CID 153407189
3-(bromomethyl)-4-cyclopropyl-5-(3-methylphenyl)-1,2,4-triazole
CID 115399263
4-cyclopropyl-5-(2,4-dibromophenyl)-1,2,4-triazole-3-sulfonyl chloride
CID 107944168
4-cyclopropyl-5-(2-fluoro-3-methylphenyl)-1,2,4-triazole-3-sulfonyl chloride
CID 113366068
3-iodobenzenesulfonamide
CID 11219806
1-cyclopropyl-4,5-diiodo-2-[3-(trifluoromethyl)phenyl]imidazole
CID 67133053
1-cyclopentyl-4-(3-iodophenyl)pyrazole
CID 79788089
4-cyclobutyl-3,5-diphenyl-1,2,4-triazole
CID 10612456
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-sulfamoylphenyl)acetamide
CID 4870009
2-(3-iodophenyl)-1-(2-methylsulfonylethyl)imidazole
CID 79788339

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-5-(3-iodophenyl)-1,2,4-triazole-3-sulfonamide?
The IUPAC name of 4-cyclopropyl-5-(3-iodophenyl)-1,2,4-triazole-3-sulfonamide (CID 113366348) is 4-cyclopropyl-5-(3-iodophenyl)-1,2,4-triazole-3-sulfonamide.
What is the SMILES notation for 4-cyclopropyl-5-(3-iodophenyl)-1,2,4-triazole-3-sulfonamide?
The canonical SMILES for 4-cyclopropyl-5-(3-iodophenyl)-1,2,4-triazole-3-sulfonamide is NS(=O)(=O)c1nnc(-c2cccc(I)c2)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-5-(3-iodophenyl)-1,2,4-triazole-3-sulfonamide?
The InChIKey is GKCNTJGBYAIONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11IN4O2S/c12-8-3-1-2-7(6-8)10-14-15-11(19(13,17)18)16(10)9-4-5-9/h1-3,6,9H,4-5H2,(H2,13,17,18).
What are the key properties of 4-cyclopropyl-5-(3-iodophenyl)-1,2,4-triazole-3-sulfonamide?
4-cyclopropyl-5-(3-iodophenyl)-1,2,4-triazole-3-sulfonamide has a molecular weight of 390.21 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-5-(3-iodophenyl)-1,2,4-triazole-3-sulfonamide is sourced from PubChem (CID 113366348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).