5-[1-(4-iodophenyl)triazol-4-yl]thiophene-2-sulfonamide

C12H9IN4O2S2 — CID 71771032

IUPAC5-[1-(4-iodophenyl)triazol-4-yl]thiophene-2-sulfonamide
SMILESNS(=O)(=O)c1ccc(-c2cn(-c3ccc(I)cc3)nn2)s1
InChIInChI=1S/C12H9IN4O2S2/c13-8-1-3-9(4-2-8)17-7-10(15-16-17)11-5-6-12(20-11)21(14,18)19/h1-7H,(H2,14,18,19)
InChIKeyJJWPTVJWSMJVMO-UHFFFAOYSA-N
MW432.27 g/mol
LogP2.25
Rot. Bonds3

About 5-[1-(4-iodophenyl)triazol-4-yl]thiophene-2-sulfonamide

5-[1-(4-iodophenyl)triazol-4-yl]thiophene-2-sulfonamide (PubChem CID 71771032) has the molecular formula C12H9IN4O2S2 and a molecular weight of 432.27 g/mol. Its IUPAC name is 5-[1-(4-iodophenyl)triazol-4-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-[1-(4-iodophenyl)triazol-4-yl]thiophene-2-sulfonamide
PubChem CID71771032
Molecular FormulaC12H9IN4O2S2
Molecular Weight432.27 g/mol
Exact Mass431.92
IUPAC Name5-[1-(4-iodophenyl)triazol-4-yl]thiophene-2-sulfonamide
SMILESNS(=O)(=O)c1ccc(-c2cn(-c3ccc(I)cc3)nn2)s1
InChIInChI=1S/C12H9IN4O2S2/c13-8-1-3-9(4-2-8)17-7-10(15-16-17)11-5-6-12(20-11)21(14,18)19/h1-7H,(H2,14,18,19)
InChIKeyJJWPTVJWSMJVMO-UHFFFAOYSA-N
XLogP2.25
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.27
LogP ≤ 52.25
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

5-(1-Naphthalen-1-Yl-1,2,3-Triazol-4-Yl)thiophene-2-Sulfonamide
CID 71770913
5-[1-(4-Methylphenyl)-1,2,3-Triazol-4-Yl]thiophene-2-Sulfonamide
CID 71770791
5-[1-(3-Cyanophenyl)-1,2,3-Triazol-4-Yl]thiophene-2-Sulfonamide
CID 71770916
5-(1-Phenyltriazol-4-yl)thiophene-2-sulfonamide
CID 71770789
5-[1-(3-Methylphenyl)triazol-4-yl]thiophene-2-sulfonamide
CID 71770790
5-[1-(4-Tert-butylphenyl)triazol-4-yl]thiophene-2-sulfonamide
CID 71770911
5-[1-[4-(Trifluoromethyl)phenyl]triazol-4-yl]thiophene-2-sulfonamide
CID 71770914
5-[1-(3-Bromophenyl)triazol-4-yl]thiophene-2-sulfonamide
CID 71770915
5-[1-(3,4-Dichlorophenyl)triazol-4-yl]thiophene-2-sulfonamide
CID 71770917
5-[1-(3-Chloro-4-fluorophenyl)triazol-4-yl]thiophene-2-sulfonamide
CID 71770918
5-[1-(2-Fluoro-4-methylsulfonylphenyl)triazol-4-yl]thiophene-2-sulfonamide
CID 71771033
4-[4-(Phenylsulfanylmethyl)triazol-1-yl]benzenesulfonamide
CID 134149666

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-iodophenyl)triazol-4-yl]thiophene-2-sulfonamide?
The IUPAC name of 5-[1-(4-iodophenyl)triazol-4-yl]thiophene-2-sulfonamide (CID 71771032) is 5-[1-(4-iodophenyl)triazol-4-yl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-[1-(4-iodophenyl)triazol-4-yl]thiophene-2-sulfonamide?
The canonical SMILES for 5-[1-(4-iodophenyl)triazol-4-yl]thiophene-2-sulfonamide is NS(=O)(=O)c1ccc(-c2cn(-c3ccc(I)cc3)nn2)s1.
What is the InChIKey of 5-[1-(4-iodophenyl)triazol-4-yl]thiophene-2-sulfonamide?
The InChIKey is JJWPTVJWSMJVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9IN4O2S2/c13-8-1-3-9(4-2-8)17-7-10(15-16-17)11-5-6-12(20-11)21(14,18)19/h1-7H,(H2,14,18,19).
What are the key properties of 5-[1-(4-iodophenyl)triazol-4-yl]thiophene-2-sulfonamide?
5-[1-(4-iodophenyl)triazol-4-yl]thiophene-2-sulfonamide has a molecular weight of 432.27 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-iodophenyl)triazol-4-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 71771032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).