1,4-dimethyl-1,2,4-triazol-4-ium iodide

C4H8IN3 — CID 10987916

IUPAC1,4-dimethyl-1,2,4-triazol-4-ium iodide
SMILESCn1c[n+](C)cn1.[I-]
InChIInChI=1S/C4H8N3.HI/c1-6-3-5-7(2)4-6;/h3-4H,1-2H3;1H/q+1;/p-1
InChIKeyIMFBMMNQDMTHGG-UHFFFAOYSA-M
MW225.03 g/mol
LogP-3.75
Rot. Bonds

About 1,4-dimethyl-1,2,4-triazol-4-ium iodide

1,4-dimethyl-1,2,4-triazol-4-ium iodide (PubChem CID 10987916) has the molecular formula C4H8IN3 and a molecular weight of 225.03 g/mol. Its IUPAC name is 1,4-dimethyl-1,2,4-triazol-4-ium iodide.

Molecular Properties

Compound Name1,4-dimethyl-1,2,4-triazol-4-ium iodide
PubChem CID10987916
Molecular FormulaC4H8IN3
Molecular Weight225.03 g/mol
Exact Mass224.98
IUPAC Name1,4-dimethyl-1,2,4-triazol-4-ium iodide
SMILESCn1c[n+](C)cn1.[I-]
InChIInChI=1S/C4H8N3.HI/c1-6-3-5-7(2)4-6;/h3-4H,1-2H3;1H/q+1;/p-1
InChIKeyIMFBMMNQDMTHGG-UHFFFAOYSA-M
XLogP-3.75
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.03
LogP ≤ 5-3.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-dimethyl-1,2,4-triazol-4-ium iodide?
The IUPAC name of 1,4-dimethyl-1,2,4-triazol-4-ium iodide (CID 10987916) is 1,4-dimethyl-1,2,4-triazol-4-ium iodide.
What is the SMILES notation for 1,4-dimethyl-1,2,4-triazol-4-ium iodide?
The canonical SMILES for 1,4-dimethyl-1,2,4-triazol-4-ium iodide is Cn1c[n+](C)cn1.[I-].
What is the InChIKey of 1,4-dimethyl-1,2,4-triazol-4-ium iodide?
The InChIKey is IMFBMMNQDMTHGG-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H8N3.HI/c1-6-3-5-7(2)4-6;/h3-4H,1-2H3;1H/q+1;/p-1.
What are the key properties of 1,4-dimethyl-1,2,4-triazol-4-ium iodide?
1,4-dimethyl-1,2,4-triazol-4-ium iodide has a molecular weight of 225.03 g/mol, XLogP of -3.75, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-1,2,4-triazol-4-ium iodide is sourced from PubChem (CID 10987916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).