5-iodo-1,4-dimethyltriazole

C4H6IN3 — CID 67465643

IUPAC5-iodo-1,4-dimethyltriazole
SMILESCc1nnn(C)c1I
InChIInChI=1S/C4H6IN3/c1-3-4(5)8(2)7-6-3/h1-2H3
InChIKeyBFFCUDCDYJFFAJ-UHFFFAOYSA-N
MW223.02 g/mol
LogP0.73
Rot. Bonds

About 5-iodo-1,4-dimethyltriazole

5-iodo-1,4-dimethyltriazole (PubChem CID 67465643) has the molecular formula C4H6IN3 and a molecular weight of 223.02 g/mol. Its IUPAC name is 5-iodo-1,4-dimethyltriazole.

Molecular Properties

Compound Name5-iodo-1,4-dimethyltriazole
PubChem CID67465643
Molecular FormulaC4H6IN3
Molecular Weight223.02 g/mol
Exact Mass222.96
IUPAC Name5-iodo-1,4-dimethyltriazole
SMILESCc1nnn(C)c1I
InChIInChI=1S/C4H6IN3/c1-3-4(5)8(2)7-6-3/h1-2H3
InChIKeyBFFCUDCDYJFFAJ-UHFFFAOYSA-N
XLogP0.73
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.02
LogP ≤ 50.73
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

4-iodo-1,5-dimethyl-1H-1,2,3-triazole
CID 71264099
4,5-Diethynyl-1-methyltriazole
CID 10749212
1,4,5-Trimethyltriazole
CID 12247338
4,5-Dimethyl-1-propan-2-yltriazole
CID 13718122
1,4-Dimethyl-5-(tributylstannyl)-1H-1,2,3-triazole
CID 57826518
1,4-Diethyl-5-iodotriazole
CID 153740268
1,4-Dimethyl-5-(trifluoromethyl)triazole
CID 20719662
1,5-Dimethyl-4-(trifluoromethyl)triazole
CID 69382668
1-Ethyl-5-fluoro-4-methyltriazole
CID 69382924
5-Fluoro-1,4-dimethyltriazole
CID 69384033
5-Fluoro-4-methyl-1-propyltriazole
CID 69386394
4-Fluoro-1,5-dimethyltriazole
CID 69388193

Frequently Asked Questions

What is the IUPAC name of 5-iodo-1,4-dimethyltriazole?
The IUPAC name of 5-iodo-1,4-dimethyltriazole (CID 67465643) is 5-iodo-1,4-dimethyltriazole.
What is the SMILES notation for 5-iodo-1,4-dimethyltriazole?
The canonical SMILES for 5-iodo-1,4-dimethyltriazole is Cc1nnn(C)c1I.
What is the InChIKey of 5-iodo-1,4-dimethyltriazole?
The InChIKey is BFFCUDCDYJFFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6IN3/c1-3-4(5)8(2)7-6-3/h1-2H3.
What are the key properties of 5-iodo-1,4-dimethyltriazole?
5-iodo-1,4-dimethyltriazole has a molecular weight of 223.02 g/mol, XLogP of 0.73, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-1,4-dimethyltriazole is sourced from PubChem (CID 67465643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).