1,4,5-trimethyltetrazol-1-ium iodide

C4H9IN4 — CID 17389493

IUPAC1,4,5-trimethyltetrazol-1-ium iodide
SMILESCc1n(C)nn[n+]1C.[I-]
InChIInChI=1S/C4H9N4.HI/c1-4-7(2)5-6-8(4)3;/h1-3H3;1H/q+1;/p-1
InChIKeyOQRZBHQKFUCKEL-UHFFFAOYSA-M
MW240.05 g/mol
LogP-4.05
Rot. Bonds

About 1,4,5-trimethyltetrazol-1-ium iodide

1,4,5-trimethyltetrazol-1-ium iodide (PubChem CID 17389493) has the molecular formula C4H9IN4 and a molecular weight of 240.05 g/mol. Its IUPAC name is 1,4,5-trimethyltetrazol-1-ium iodide.

Molecular Properties

Compound Name1,4,5-trimethyltetrazol-1-ium iodide
PubChem CID17389493
Molecular FormulaC4H9IN4
Molecular Weight240.05 g/mol
Exact Mass239.99
IUPAC Name1,4,5-trimethyltetrazol-1-ium iodide
SMILESCc1n(C)nn[n+]1C.[I-]
InChIInChI=1S/C4H9N4.HI/c1-4-7(2)5-6-8(4)3;/h1-3H3;1H/q+1;/p-1
InChIKeyOQRZBHQKFUCKEL-UHFFFAOYSA-M
XLogP-4.05
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.05
LogP ≤ 5-4.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4,5-trimethyltetrazol-1-ium iodide?
The IUPAC name of 1,4,5-trimethyltetrazol-1-ium iodide (CID 17389493) is 1,4,5-trimethyltetrazol-1-ium iodide.
What is the SMILES notation for 1,4,5-trimethyltetrazol-1-ium iodide?
The canonical SMILES for 1,4,5-trimethyltetrazol-1-ium iodide is Cc1n(C)nn[n+]1C.[I-].
What is the InChIKey of 1,4,5-trimethyltetrazol-1-ium iodide?
The InChIKey is OQRZBHQKFUCKEL-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H9N4.HI/c1-4-7(2)5-6-8(4)3;/h1-3H3;1H/q+1;/p-1.
What are the key properties of 1,4,5-trimethyltetrazol-1-ium iodide?
1,4,5-trimethyltetrazol-1-ium iodide has a molecular weight of 240.05 g/mol, XLogP of -4.05, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5-trimethyltetrazol-1-ium iodide is sourced from PubChem (CID 17389493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).