5-(iodomethylsulfanyl)-1-prop-2-enyltetrazole

C5H7IN4S — CID 70517405

IUPAC5-(iodomethylsulfanyl)-1-prop-2-enyltetrazole
SMILESC=CCn1nnnc1SCI
InChIInChI=1S/C5H7IN4S/c1-2-3-10-5(11-4-6)7-8-9-10/h2H,1,3-4H2
InChIKeyWTIQQIQHIVXGEX-UHFFFAOYSA-N
MW282.11 g/mol
LogP1.34
Rot. Bonds4

About 5-(iodomethylsulfanyl)-1-prop-2-enyltetrazole

5-(iodomethylsulfanyl)-1-prop-2-enyltetrazole (PubChem CID 70517405) has the molecular formula C5H7IN4S and a molecular weight of 282.11 g/mol. Its IUPAC name is 5-(iodomethylsulfanyl)-1-prop-2-enyltetrazole.

Molecular Properties

Compound Name5-(iodomethylsulfanyl)-1-prop-2-enyltetrazole
PubChem CID70517405
Molecular FormulaC5H7IN4S
Molecular Weight282.11 g/mol
Exact Mass281.94
IUPAC Name5-(iodomethylsulfanyl)-1-prop-2-enyltetrazole
SMILESC=CCn1nnnc1SCI
InChIInChI=1S/C5H7IN4S/c1-2-3-10-5(11-4-6)7-8-9-10/h2H,1,3-4H2
InChIKeyWTIQQIQHIVXGEX-UHFFFAOYSA-N
XLogP1.34
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.11
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(iodomethylsulfanyl)-1-prop-2-enyltetrazole?
The IUPAC name of 5-(iodomethylsulfanyl)-1-prop-2-enyltetrazole (CID 70517405) is 5-(iodomethylsulfanyl)-1-prop-2-enyltetrazole.
What is the SMILES notation for 5-(iodomethylsulfanyl)-1-prop-2-enyltetrazole?
The canonical SMILES for 5-(iodomethylsulfanyl)-1-prop-2-enyltetrazole is C=CCn1nnnc1SCI.
What is the InChIKey of 5-(iodomethylsulfanyl)-1-prop-2-enyltetrazole?
The InChIKey is WTIQQIQHIVXGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7IN4S/c1-2-3-10-5(11-4-6)7-8-9-10/h2H,1,3-4H2.
What are the key properties of 5-(iodomethylsulfanyl)-1-prop-2-enyltetrazole?
5-(iodomethylsulfanyl)-1-prop-2-enyltetrazole has a molecular weight of 282.11 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(iodomethylsulfanyl)-1-prop-2-enyltetrazole is sourced from PubChem (CID 70517405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).