4-iodo-1,5-dimethyltriazole

C4H6IN3 — CID 71264099

IUPAC4-iodo-1,5-dimethyltriazole
SMILESCc1c(I)nnn1C
InChIInChI=1S/C4H6IN3/c1-3-4(5)6-7-8(3)2/h1-2H3
InChIKeyIBHJATUAVSGNAE-UHFFFAOYSA-N
MW223.02 g/mol
LogP0.73
Rot. Bonds

About 4-iodo-1,5-dimethyltriazole

4-iodo-1,5-dimethyltriazole (PubChem CID 71264099) has the molecular formula C4H6IN3 and a molecular weight of 223.02 g/mol. Its IUPAC name is 4-iodo-1,5-dimethyltriazole.

Molecular Properties

Compound Name4-iodo-1,5-dimethyltriazole
PubChem CID71264099
Molecular FormulaC4H6IN3
Molecular Weight223.02 g/mol
Exact Mass222.96
IUPAC Name4-iodo-1,5-dimethyltriazole
SMILESCc1c(I)nnn1C
InChIInChI=1S/C4H6IN3/c1-3-4(5)6-7-8(3)2/h1-2H3
InChIKeyIBHJATUAVSGNAE-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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Frequently Asked Questions

What is the IUPAC name of 4-iodo-1,5-dimethyltriazole?
The IUPAC name of 4-iodo-1,5-dimethyltriazole (CID 71264099) is 4-iodo-1,5-dimethyltriazole.
What is the SMILES notation for 4-iodo-1,5-dimethyltriazole?
The canonical SMILES for 4-iodo-1,5-dimethyltriazole is Cc1c(I)nnn1C.
What is the InChIKey of 4-iodo-1,5-dimethyltriazole?
The InChIKey is IBHJATUAVSGNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6IN3/c1-3-4(5)6-7-8(3)2/h1-2H3.
What are the key properties of 4-iodo-1,5-dimethyltriazole?
4-iodo-1,5-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 4-iodo-1,5-dimethyltriazole is sourced from PubChem (CID 71264099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).