4-bromo-2-ethyltriazole

C4H6BrN3 — CID 83679668

IUPAC4-bromo-2-ethyltriazole
SMILESCCn1ncc(Br)n1
InChIInChI=1S/C4H6BrN3/c1-2-8-6-3-4(5)7-8/h3H,2H2,1H3
InChIKeyPUVQVJPJOFGBFT-UHFFFAOYSA-N
MW176.02 g/mol
LogP1.06
Rot. Bonds1

About 4-bromo-2-ethyltriazole

4-bromo-2-ethyltriazole (PubChem CID 83679668) has the molecular formula C4H6BrN3 and a molecular weight of 176.02 g/mol. Its IUPAC name is 4-bromo-2-ethyltriazole.

Molecular Properties

Compound Name4-bromo-2-ethyltriazole
PubChem CID83679668
Molecular FormulaC4H6BrN3
Molecular Weight176.02 g/mol
Exact Mass174.97
IUPAC Name4-bromo-2-ethyltriazole
SMILESCCn1ncc(Br)n1
InChIInChI=1S/C4H6BrN3/c1-2-8-6-3-4(5)7-8/h3H,2H2,1H3
InChIKeyPUVQVJPJOFGBFT-UHFFFAOYSA-N
XLogP1.06
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.02
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-ethyltriazole?
The IUPAC name of 4-bromo-2-ethyltriazole (CID 83679668) is 4-bromo-2-ethyltriazole.
What is the SMILES notation for 4-bromo-2-ethyltriazole?
The canonical SMILES for 4-bromo-2-ethyltriazole is CCn1ncc(Br)n1.
What is the InChIKey of 4-bromo-2-ethyltriazole?
The InChIKey is PUVQVJPJOFGBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6BrN3/c1-2-8-6-3-4(5)7-8/h3H,2H2,1H3.
What are the key properties of 4-bromo-2-ethyltriazole?
4-bromo-2-ethyltriazole has a molecular weight of 176.02 g/mol, XLogP of 1.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-ethyltriazole is sourced from PubChem (CID 83679668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).