1-iodotriazole

C2H2IN3 — CID 66693646

IUPAC1-iodotriazole
SMILESIn1ccnn1
InChIInChI=1S/C2H2IN3/c3-6-2-1-4-5-6/h1-2H
InChIKeyNXNMVVDFECOFPL-UHFFFAOYSA-N
MW194.96 g/mol
LogP0.48
Rot. Bonds

About 1-iodotriazole

1-iodotriazole (PubChem CID 66693646) has the molecular formula C2H2IN3 and a molecular weight of 194.96 g/mol. Its IUPAC name is 1-iodotriazole.

Molecular Properties

Compound Name1-iodotriazole
PubChem CID66693646
Molecular FormulaC2H2IN3
Molecular Weight194.96 g/mol
Exact Mass194.93
IUPAC Name1-iodotriazole
SMILESIn1ccnn1
InChIInChI=1S/C2H2IN3/c3-6-2-1-4-5-6/h1-2H
InChIKeyNXNMVVDFECOFPL-UHFFFAOYSA-N
XLogP0.48
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.96
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-iodotriazole?
The IUPAC name of 1-iodotriazole (CID 66693646) is 1-iodotriazole.
What is the SMILES notation for 1-iodotriazole?
The canonical SMILES for 1-iodotriazole is In1ccnn1.
What is the InChIKey of 1-iodotriazole?
The InChIKey is NXNMVVDFECOFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H2IN3/c3-6-2-1-4-5-6/h1-2H.
What are the key properties of 1-iodotriazole?
1-iodotriazole has a molecular weight of 194.96 g/mol, XLogP of 0.48, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodotriazole is sourced from PubChem (CID 66693646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).