1-(2-iodoethyl)tetrazole

C3H5IN4 — CID 12056329

IUPAC1-(2-iodoethyl)tetrazole
SMILESICCn1cnnn1
InChIInChI=1S/C3H5IN4/c4-1-2-8-3-5-6-7-8/h3H,1-2H2
InChIKeyCPNRQWYCMUXLOE-UHFFFAOYSA-N
MW224.00 g/mol
LogP0.11
Rot. Bonds2

About 1-(2-iodoethyl)tetrazole

1-(2-iodoethyl)tetrazole (PubChem CID 12056329) has the molecular formula C3H5IN4 and a molecular weight of 224.00 g/mol. Its IUPAC name is 1-(2-iodoethyl)tetrazole.

Molecular Properties

Compound Name1-(2-iodoethyl)tetrazole
PubChem CID12056329
Molecular FormulaC3H5IN4
Molecular Weight224.00 g/mol
Exact Mass223.96
IUPAC Name1-(2-iodoethyl)tetrazole
SMILESICCn1cnnn1
InChIInChI=1S/C3H5IN4/c4-1-2-8-3-5-6-7-8/h3H,1-2H2
InChIKeyCPNRQWYCMUXLOE-UHFFFAOYSA-N
XLogP0.11
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.00
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-iodoethyl)tetrazole?
The IUPAC name of 1-(2-iodoethyl)tetrazole (CID 12056329) is 1-(2-iodoethyl)tetrazole.
What is the SMILES notation for 1-(2-iodoethyl)tetrazole?
The canonical SMILES for 1-(2-iodoethyl)tetrazole is ICCn1cnnn1.
What is the InChIKey of 1-(2-iodoethyl)tetrazole?
The InChIKey is CPNRQWYCMUXLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5IN4/c4-1-2-8-3-5-6-7-8/h3H,1-2H2.
What are the key properties of 1-(2-iodoethyl)tetrazole?
1-(2-iodoethyl)tetrazole has a molecular weight of 224.00 g/mol, XLogP of 0.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-iodoethyl)tetrazole is sourced from PubChem (CID 12056329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).