3-methyltriazol-3-ium-1-amine iodide

C3H7IN4 — CID 11160466

IUPAC3-methyltriazol-3-ium-1-amine iodide
SMILESC[n+]1ccn(N)n1.[I-]
InChIInChI=1S/C3H7N4.HI/c1-6-2-3-7(4)5-6;/h2-3H,1H3,(H2,4,5);1H/q+1;/p-1
InChIKeyBQBYKNQWJXGYCP-UHFFFAOYSA-M
MW226.02 g/mol
LogP-4.57
Rot. Bonds

About 3-methyltriazol-3-ium-1-amine iodide

3-methyltriazol-3-ium-1-amine iodide (PubChem CID 11160466) has the molecular formula C3H7IN4 and a molecular weight of 226.02 g/mol. Its IUPAC name is 3-methyltriazol-3-ium-1-amine iodide.

Molecular Properties

Compound Name3-methyltriazol-3-ium-1-amine iodide
PubChem CID11160466
Molecular FormulaC3H7IN4
Molecular Weight226.02 g/mol
Exact Mass225.97
IUPAC Name3-methyltriazol-3-ium-1-amine iodide
SMILESC[n+]1ccn(N)n1.[I-]
InChIInChI=1S/C3H7N4.HI/c1-6-2-3-7(4)5-6;/h2-3H,1H3,(H2,4,5);1H/q+1;/p-1
InChIKeyBQBYKNQWJXGYCP-UHFFFAOYSA-M
XLogP-4.57
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.02
LogP ≤ 5-4.57
H-Bond Donors ≤ 51
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 3-methyltriazol-3-ium-1-amine iodide?
The IUPAC name of 3-methyltriazol-3-ium-1-amine iodide (CID 11160466) is 3-methyltriazol-3-ium-1-amine iodide.
What is the SMILES notation for 3-methyltriazol-3-ium-1-amine iodide?
The canonical SMILES for 3-methyltriazol-3-ium-1-amine iodide is C[n+]1ccn(N)n1.[I-].
What is the InChIKey of 3-methyltriazol-3-ium-1-amine iodide?
The InChIKey is BQBYKNQWJXGYCP-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H7N4.HI/c1-6-2-3-7(4)5-6;/h2-3H,1H3,(H2,4,5);1H/q+1;/p-1.
What are the key properties of 3-methyltriazol-3-ium-1-amine iodide?
3-methyltriazol-3-ium-1-amine iodide has a molecular weight of 226.02 g/mol, XLogP of -4.57, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyltriazol-3-ium-1-amine iodide is sourced from PubChem (CID 11160466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).