2-(3-bromo-1,2,4-triazol-1-yl)ethanol

C4H6BrN3O — CID 91641330

IUPAC2-(3-bromo-1,2,4-triazol-1-yl)ethanol
SMILESOCCn1cnc(Br)n1
InChIInChI=1S/C4H6BrN3O/c5-4-6-3-8(7-4)1-2-9/h3,9H,1-2H2
InChIKeyZEPXNJVUSUIGPD-UHFFFAOYSA-N
MW192.02 g/mol
LogP0.03
Rot. Bonds2

About 2-(3-bromo-1,2,4-triazol-1-yl)ethanol

2-(3-bromo-1,2,4-triazol-1-yl)ethanol (PubChem CID 91641330) has the molecular formula C4H6BrN3O and a molecular weight of 192.02 g/mol. Its IUPAC name is 2-(3-bromo-1,2,4-triazol-1-yl)ethanol.

Molecular Properties

Compound Name2-(3-bromo-1,2,4-triazol-1-yl)ethanol
PubChem CID91641330
Molecular FormulaC4H6BrN3O
Molecular Weight192.02 g/mol
Exact Mass190.97
IUPAC Name2-(3-bromo-1,2,4-triazol-1-yl)ethanol
SMILESOCCn1cnc(Br)n1
InChIInChI=1S/C4H6BrN3O/c5-4-6-3-8(7-4)1-2-9/h3,9H,1-2H2
InChIKeyZEPXNJVUSUIGPD-UHFFFAOYSA-N
XLogP0.03
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.02
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-1,2,4-triazol-1-yl)ethanol?
The IUPAC name of 2-(3-bromo-1,2,4-triazol-1-yl)ethanol (CID 91641330) is 2-(3-bromo-1,2,4-triazol-1-yl)ethanol.
What is the SMILES notation for 2-(3-bromo-1,2,4-triazol-1-yl)ethanol?
The canonical SMILES for 2-(3-bromo-1,2,4-triazol-1-yl)ethanol is OCCn1cnc(Br)n1.
What is the InChIKey of 2-(3-bromo-1,2,4-triazol-1-yl)ethanol?
The InChIKey is ZEPXNJVUSUIGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6BrN3O/c5-4-6-3-8(7-4)1-2-9/h3,9H,1-2H2.
What are the key properties of 2-(3-bromo-1,2,4-triazol-1-yl)ethanol?
2-(3-bromo-1,2,4-triazol-1-yl)ethanol has a molecular weight of 192.02 g/mol, XLogP of 0.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-1,2,4-triazol-1-yl)ethanol is sourced from PubChem (CID 91641330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).