5,6-diiodo-1-methylbenzotriazole

C7H5I2N3 — CID 134294862

IUPAC5,6-diiodo-1-methylbenzotriazole
SMILESCn1nnc2cc(I)c(I)cc21
InChIInChI=1S/C7H5I2N3/c1-12-7-3-5(9)4(8)2-6(7)10-11-12/h2-3H,1H3
InChIKeyWEUSSPIWNXLUOX-UHFFFAOYSA-N
MW384.95 g/mol
LogP2.18
Rot. Bonds

About 5,6-diiodo-1-methylbenzotriazole

5,6-diiodo-1-methylbenzotriazole (PubChem CID 134294862) has the molecular formula C7H5I2N3 and a molecular weight of 384.95 g/mol. Its IUPAC name is 5,6-diiodo-1-methylbenzotriazole.

Molecular Properties

Compound Name5,6-diiodo-1-methylbenzotriazole
PubChem CID134294862
Molecular FormulaC7H5I2N3
Molecular Weight384.95 g/mol
Exact Mass384.86
IUPAC Name5,6-diiodo-1-methylbenzotriazole
SMILESCn1nnc2cc(I)c(I)cc21
InChIInChI=1S/C7H5I2N3/c1-12-7-3-5(9)4(8)2-6(7)10-11-12/h2-3H,1H3
InChIKeyWEUSSPIWNXLUOX-UHFFFAOYSA-N
XLogP2.18
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.95
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-iodo-1-methylbenzotriazole
CID 121232021
5-iodo-1-methylbenzotriazole
CID 10061094
5-fluoro-1,6-dimethylbenzotriazole
CID 58514808
6-bromo-1-methyltriazolo[4,5-c]pyridine
CID 170626731
5-ethyl-1-methylbenzotriazole
CID 20678691
6-ethyl-3-methyltriazolo[4,5-c]pyridine
CID 134228228
CID 68739763
CID 68739763
2-(3-methylbenzotriazol-5-yl)propan-2-ol
CID 117282413
1-methyl-5-(2-methylpropyl)benzotriazole
CID 59731307
CID 59303850
CID 59303850
1-methylbenzotriazole-5-sulfonyl chloride
CID 83671062
copper;tetrakis(1-methylbenzotriazole);hydrate
CID 5259674

Frequently Asked Questions

What is the IUPAC name of 5,6-diiodo-1-methylbenzotriazole?
The IUPAC name of 5,6-diiodo-1-methylbenzotriazole (CID 134294862) is 5,6-diiodo-1-methylbenzotriazole.
What is the SMILES notation for 5,6-diiodo-1-methylbenzotriazole?
The canonical SMILES for 5,6-diiodo-1-methylbenzotriazole is Cn1nnc2cc(I)c(I)cc21.
What is the InChIKey of 5,6-diiodo-1-methylbenzotriazole?
The InChIKey is WEUSSPIWNXLUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5I2N3/c1-12-7-3-5(9)4(8)2-6(7)10-11-12/h2-3H,1H3.
What are the key properties of 5,6-diiodo-1-methylbenzotriazole?
5,6-diiodo-1-methylbenzotriazole has a molecular weight of 384.95 g/mol, XLogP of 2.18, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diiodo-1-methylbenzotriazole is sourced from PubChem (CID 134294862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).