4-[3-[(E)-2,3-diiodoprop-2-enyl]sulfanyl-1H-1,2,4-triazol-5-yl]phenol

C11H9I2N3OS — CID 137267282

IUPAC4-[3-[(E)-2,3-diiodoprop-2-enyl]sulfanyl-1H-1,2,4-triazol-5-yl]phenol
SMILESOc1ccc(-c2nc(SC/C(I)=C\I)n[nH]2)cc1
InChIInChI=1S/C11H9I2N3OS/c12-5-8(13)6-18-11-14-10(15-16-11)7-1-3-9(17)4-2-7/h1-5,17H,6H2,(H,14,15,16)/b8-5+
InChIKeyJNWGWEBZNOUQRU-VMPITWQZSA-N
MW485.09 g/mol
LogP3.98
Rot. Bonds4

About 4-[3-[(E)-2,3-diiodoprop-2-enyl]sulfanyl-1H-1,2,4-triazol-5-yl]phenol

4-[3-[(E)-2,3-diiodoprop-2-enyl]sulfanyl-1H-1,2,4-triazol-5-yl]phenol (PubChem CID 137267282) has the molecular formula C11H9I2N3OS and a molecular weight of 485.09 g/mol. Its IUPAC name is 4-[3-[(E)-2,3-diiodoprop-2-enyl]sulfanyl-1H-1,2,4-triazol-5-yl]phenol.

Molecular Properties

Compound Name4-[3-[(E)-2,3-diiodoprop-2-enyl]sulfanyl-1H-1,2,4-triazol-5-yl]phenol
PubChem CID137267282
Molecular FormulaC11H9I2N3OS
Molecular Weight485.09 g/mol
Exact Mass484.86
IUPAC Name4-[3-[(E)-2,3-diiodoprop-2-enyl]sulfanyl-1H-1,2,4-triazol-5-yl]phenol
SMILESOc1ccc(-c2nc(SC/C(I)=C\I)n[nH]2)cc1
InChIInChI=1S/C11H9I2N3OS/c12-5-8(13)6-18-11-14-10(15-16-11)7-1-3-9(17)4-2-7/h1-5,17H,6H2,(H,14,15,16)/b8-5+
InChIKeyJNWGWEBZNOUQRU-VMPITWQZSA-N
XLogP3.98
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.09
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[3-[(E)-2,3-diiodoprop-2-enyl]sulfanyl-1H-1,2,4-triazol-5-yl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 7896774
3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-N-hydroxy-5-(4-hydroxyphenyl)benzeneamine oxide
CID 163693585
1-[[5-[4-(dimethylamino)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 126610658
1-[[5-(3,4-dihydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 137141190
1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 7896780
1-(3,5-dimethylpiperidin-1-yl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4786143
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
CID 7897833
N-(methylcarbamoyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7557065
ethyl 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2489563
N-carbamoyl-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35971023
1-(2,4-dimethylphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7818279
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide
CID 7557040

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(E)-2,3-diiodoprop-2-enyl]sulfanyl-1H-1,2,4-triazol-5-yl]phenol?
The IUPAC name of 4-[3-[(E)-2,3-diiodoprop-2-enyl]sulfanyl-1H-1,2,4-triazol-5-yl]phenol (CID 137267282) is 4-[3-[(E)-2,3-diiodoprop-2-enyl]sulfanyl-1H-1,2,4-triazol-5-yl]phenol.
What is the SMILES notation for 4-[3-[(E)-2,3-diiodoprop-2-enyl]sulfanyl-1H-1,2,4-triazol-5-yl]phenol?
The canonical SMILES for 4-[3-[(E)-2,3-diiodoprop-2-enyl]sulfanyl-1H-1,2,4-triazol-5-yl]phenol is Oc1ccc(-c2nc(SC/C(I)=C\I)n[nH]2)cc1.
What is the InChIKey of 4-[3-[(E)-2,3-diiodoprop-2-enyl]sulfanyl-1H-1,2,4-triazol-5-yl]phenol?
The InChIKey is JNWGWEBZNOUQRU-VMPITWQZSA-N. The full InChI is InChI=1S/C11H9I2N3OS/c12-5-8(13)6-18-11-14-10(15-16-11)7-1-3-9(17)4-2-7/h1-5,17H,6H2,(H,14,15,16)/b8-5+.
What are the key properties of 4-[3-[(E)-2,3-diiodoprop-2-enyl]sulfanyl-1H-1,2,4-triazol-5-yl]phenol?
4-[3-[(E)-2,3-diiodoprop-2-enyl]sulfanyl-1H-1,2,4-triazol-5-yl]phenol has a molecular weight of 485.09 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(E)-2,3-diiodoprop-2-enyl]sulfanyl-1H-1,2,4-triazol-5-yl]phenol is sourced from PubChem (CID 137267282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).