3-bromo-5-(2-methyloxolan-2-yl)-1H-1,2,4-triazole

C7H10BrN3O — CID 115038651

IUPAC3-bromo-5-(2-methyloxolan-2-yl)-1H-1,2,4-triazole
SMILESCC1(c2nc(Br)n[nH]2)CCCO1
InChIInChI=1S/C7H10BrN3O/c1-7(3-2-4-12-7)5-9-6(8)11-10-5/h2-4H2,1H3,(H,9,10,11)
InChIKeyDJOFXDWCZQSREE-UHFFFAOYSA-N
MW232.08 g/mol
LogP1.59
Rot. Bonds1

About 3-bromo-5-(2-methyloxolan-2-yl)-1H-1,2,4-triazole

3-bromo-5-(2-methyloxolan-2-yl)-1H-1,2,4-triazole (PubChem CID 115038651) has the molecular formula C7H10BrN3O and a molecular weight of 232.08 g/mol. Its IUPAC name is 3-bromo-5-(2-methyloxolan-2-yl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-bromo-5-(2-methyloxolan-2-yl)-1H-1,2,4-triazole
PubChem CID115038651
Molecular FormulaC7H10BrN3O
Molecular Weight232.08 g/mol
Exact Mass231.00
IUPAC Name3-bromo-5-(2-methyloxolan-2-yl)-1H-1,2,4-triazole
SMILESCC1(c2nc(Br)n[nH]2)CCCO1
InChIInChI=1S/C7H10BrN3O/c1-7(3-2-4-12-7)5-9-6(8)11-10-5/h2-4H2,1H3,(H,9,10,11)
InChIKeyDJOFXDWCZQSREE-UHFFFAOYSA-N
XLogP1.59
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.08
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-methyloxolan-2-yl)-1H-1,2,4-triazole?
The IUPAC name of 3-bromo-5-(2-methyloxolan-2-yl)-1H-1,2,4-triazole (CID 115038651) is 3-bromo-5-(2-methyloxolan-2-yl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-bromo-5-(2-methyloxolan-2-yl)-1H-1,2,4-triazole?
The canonical SMILES for 3-bromo-5-(2-methyloxolan-2-yl)-1H-1,2,4-triazole is CC1(c2nc(Br)n[nH]2)CCCO1.
What is the InChIKey of 3-bromo-5-(2-methyloxolan-2-yl)-1H-1,2,4-triazole?
The InChIKey is DJOFXDWCZQSREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrN3O/c1-7(3-2-4-12-7)5-9-6(8)11-10-5/h2-4H2,1H3,(H,9,10,11).
What are the key properties of 3-bromo-5-(2-methyloxolan-2-yl)-1H-1,2,4-triazole?
3-bromo-5-(2-methyloxolan-2-yl)-1H-1,2,4-triazole has a molecular weight of 232.08 g/mol, XLogP of 1.59, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2-methyloxolan-2-yl)-1H-1,2,4-triazole is sourced from PubChem (CID 115038651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).