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

C11H9ClIN3O2S — CID 113366071

IUPAC4-cyclopropyl-5-(3-iodophenyl)-1,2,4-triazole-3-sulfonyl chloride
SMILESO=S(=O)(Cl)c1nnc(-c2cccc(I)c2)n1C1CC1
InChIInChI=1S/C11H9ClIN3O2S/c12-19(17,18)11-15-14-10(16(11)9-4-5-9)7-2-1-3-8(13)6-7/h1-3,6,9H,4-5H2
InChIKeyXETDLWQBBUHAGJ-UHFFFAOYSA-N
MW409.64 g/mol
LogP2.81
Rot. Bonds3

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

4-cyclopropyl-5-(3-iodophenyl)-1,2,4-triazole-3-sulfonyl chloride (PubChem CID 113366071) has the molecular formula C11H9ClIN3O2S and a molecular weight of 409.64 g/mol. Its IUPAC name is 4-cyclopropyl-5-(3-iodophenyl)-1,2,4-triazole-3-sulfonyl chloride.

Molecular Properties

Compound Name4-cyclopropyl-5-(3-iodophenyl)-1,2,4-triazole-3-sulfonyl chloride
PubChem CID113366071
Molecular FormulaC11H9ClIN3O2S
Molecular Weight409.64 g/mol
Exact Mass408.91
IUPAC Name4-cyclopropyl-5-(3-iodophenyl)-1,2,4-triazole-3-sulfonyl chloride
SMILESO=S(=O)(Cl)c1nnc(-c2cccc(I)c2)n1C1CC1
InChIInChI=1S/C11H9ClIN3O2S/c12-19(17,18)11-15-14-10(16(11)9-4-5-9)7-2-1-3-8(13)6-7/h1-3,6,9H,4-5H2
InChIKeyXETDLWQBBUHAGJ-UHFFFAOYSA-N
XLogP2.81
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.64
LogP ≤ 52.81
H-Bond Donors ≤ 50
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-sulfonamide
CID 113366348
4-cyclopropyl-5-(2-fluoro-3-methylphenyl)-1,2,4-triazole-3-sulfonyl chloride
CID 113366068
4-cyclopropyl-5-(2,4-dibromophenyl)-1,2,4-triazole-3-sulfonyl chloride
CID 107944168
4-cyclopropyl-5-(3,6-dimethylpyridazin-4-yl)-1,2,4-triazole-3-sulfonyl chloride
CID 104673265
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-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 113366092
4-cyclopropyl-5-(4-methylcyclohexyl)-1,2,4-triazole-3-sulfonyl chloride
CID 113366072
1-cyclopropyl-4,5-diiodo-2-[3-(trifluoromethyl)phenyl]imidazole
CID 67133053
7-chloro-3-(3-iodophenyl)-[1,2,4]triazolo[4,3-c]pyrimidine
CID 43144463
1-cyclopentyl-4-(3-iodophenyl)pyrazole
CID 79788089
4-cyclobutyl-3,5-diphenyl-1,2,4-triazole
CID 10612456

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-5-(3-iodophenyl)-1,2,4-triazole-3-sulfonyl chloride?
The IUPAC name of 4-cyclopropyl-5-(3-iodophenyl)-1,2,4-triazole-3-sulfonyl chloride (CID 113366071) is 4-cyclopropyl-5-(3-iodophenyl)-1,2,4-triazole-3-sulfonyl chloride.
What is the SMILES notation for 4-cyclopropyl-5-(3-iodophenyl)-1,2,4-triazole-3-sulfonyl chloride?
The canonical SMILES for 4-cyclopropyl-5-(3-iodophenyl)-1,2,4-triazole-3-sulfonyl chloride is O=S(=O)(Cl)c1nnc(-c2cccc(I)c2)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-5-(3-iodophenyl)-1,2,4-triazole-3-sulfonyl chloride?
The InChIKey is XETDLWQBBUHAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClIN3O2S/c12-19(17,18)11-15-14-10(16(11)9-4-5-9)7-2-1-3-8(13)6-7/h1-3,6,9H,4-5H2.
What are the key properties of 4-cyclopropyl-5-(3-iodophenyl)-1,2,4-triazole-3-sulfonyl chloride?
4-cyclopropyl-5-(3-iodophenyl)-1,2,4-triazole-3-sulfonyl chloride has a molecular weight of 409.64 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 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-sulfonyl chloride is sourced from PubChem (CID 113366071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).