3-iodo-4-methyl-1,2,4-triazole

C3H4IN3 — CID 83382806

IUPAC3-iodo-4-methyl-1,2,4-triazole
SMILESCn1cnnc1I
InChIInChI=1S/C3H4IN3/c1-7-2-5-6-3(7)4/h2H,1H3
InChIKeyOAVQTXRIHZMZFV-UHFFFAOYSA-N
MW208.99 g/mol
LogP0.42
Rot. Bonds

About 3-iodo-4-methyl-1,2,4-triazole

3-iodo-4-methyl-1,2,4-triazole (PubChem CID 83382806) has the molecular formula C3H4IN3 and a molecular weight of 208.99 g/mol. Its IUPAC name is 3-iodo-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-iodo-4-methyl-1,2,4-triazole
PubChem CID83382806
Molecular FormulaC3H4IN3
Molecular Weight208.99 g/mol
Exact Mass208.94
IUPAC Name3-iodo-4-methyl-1,2,4-triazole
SMILESCn1cnnc1I
InChIInChI=1S/C3H4IN3/c1-7-2-5-6-3(7)4/h2H,1H3
InChIKeyOAVQTXRIHZMZFV-UHFFFAOYSA-N
XLogP0.42
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.99
LogP ≤ 50.42
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 3-iodo-4-methyl-1,2,4-triazole?
The IUPAC name of 3-iodo-4-methyl-1,2,4-triazole (CID 83382806) is 3-iodo-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-iodo-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-iodo-4-methyl-1,2,4-triazole is Cn1cnnc1I.
What is the InChIKey of 3-iodo-4-methyl-1,2,4-triazole?
The InChIKey is OAVQTXRIHZMZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4IN3/c1-7-2-5-6-3(7)4/h2H,1H3.
What are the key properties of 3-iodo-4-methyl-1,2,4-triazole?
3-iodo-4-methyl-1,2,4-triazole has a molecular weight of 208.99 g/mol, XLogP of 0.42, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-methyl-1,2,4-triazole is sourced from PubChem (CID 83382806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).