5-bromo-1,4-dimethyltriazole

C4H6BrN3 — CID 68559958

IUPAC5-bromo-1,4-dimethyltriazole
SMILESCc1nnn(C)c1Br
InChIInChI=1S/C4H6BrN3/c1-3-4(5)8(2)7-6-3/h1-2H3
InChIKeyGAVNHCHZNVNYMQ-UHFFFAOYSA-N
MW176.02 g/mol
LogP0.89
Rot. Bonds

About 5-bromo-1,4-dimethyltriazole

5-bromo-1,4-dimethyltriazole (PubChem CID 68559958) has the molecular formula C4H6BrN3 and a molecular weight of 176.02 g/mol. Its IUPAC name is 5-bromo-1,4-dimethyltriazole.

Molecular Properties

Compound Name5-bromo-1,4-dimethyltriazole
PubChem CID68559958
Molecular FormulaC4H6BrN3
Molecular Weight176.02 g/mol
Exact Mass174.97
IUPAC Name5-bromo-1,4-dimethyltriazole
SMILESCc1nnn(C)c1Br
InChIInChI=1S/C4H6BrN3/c1-3-4(5)8(2)7-6-3/h1-2H3
InChIKeyGAVNHCHZNVNYMQ-UHFFFAOYSA-N
XLogP0.89
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.02
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,4-dimethyltriazole?
The IUPAC name of 5-bromo-1,4-dimethyltriazole (CID 68559958) is 5-bromo-1,4-dimethyltriazole.
What is the SMILES notation for 5-bromo-1,4-dimethyltriazole?
The canonical SMILES for 5-bromo-1,4-dimethyltriazole is Cc1nnn(C)c1Br.
What is the InChIKey of 5-bromo-1,4-dimethyltriazole?
The InChIKey is GAVNHCHZNVNYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6BrN3/c1-3-4(5)8(2)7-6-3/h1-2H3.
What are the key properties of 5-bromo-1,4-dimethyltriazole?
5-bromo-1,4-dimethyltriazole has a molecular weight of 176.02 g/mol, XLogP of 0.89, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1,4-dimethyltriazole is sourced from PubChem (CID 68559958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).