3-bromo-5-methoxy-1-(oxolan-2-yl)-1,2,4-triazole

C7H10BrN3O2 — CID 86206949

IUPAC3-bromo-5-methoxy-1-(oxolan-2-yl)-1,2,4-triazole
SMILESCOc1nc(Br)nn1C1CCCO1
InChIInChI=1S/C7H10BrN3O2/c1-12-7-9-6(8)10-11(7)5-3-2-4-13-5/h5H,2-4H2,1H3
InChIKeyDMTBDCNOWSGRIL-UHFFFAOYSA-N
MW248.08 g/mol
LogP1.36
Rot. Bonds2

About 3-bromo-5-methoxy-1-(oxolan-2-yl)-1,2,4-triazole

3-bromo-5-methoxy-1-(oxolan-2-yl)-1,2,4-triazole (PubChem CID 86206949) has the molecular formula C7H10BrN3O2 and a molecular weight of 248.08 g/mol. Its IUPAC name is 3-bromo-5-methoxy-1-(oxolan-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-bromo-5-methoxy-1-(oxolan-2-yl)-1,2,4-triazole
PubChem CID86206949
Molecular FormulaC7H10BrN3O2
Molecular Weight248.08 g/mol
Exact Mass247.00
IUPAC Name3-bromo-5-methoxy-1-(oxolan-2-yl)-1,2,4-triazole
SMILESCOc1nc(Br)nn1C1CCCO1
InChIInChI=1S/C7H10BrN3O2/c1-12-7-9-6(8)10-11(7)5-3-2-4-13-5/h5H,2-4H2,1H3
InChIKeyDMTBDCNOWSGRIL-UHFFFAOYSA-N
XLogP1.36
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.08
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methoxy-1-(oxolan-2-yl)-1,2,4-triazole?
The IUPAC name of 3-bromo-5-methoxy-1-(oxolan-2-yl)-1,2,4-triazole (CID 86206949) is 3-bromo-5-methoxy-1-(oxolan-2-yl)-1,2,4-triazole.
What is the SMILES notation for 3-bromo-5-methoxy-1-(oxolan-2-yl)-1,2,4-triazole?
The canonical SMILES for 3-bromo-5-methoxy-1-(oxolan-2-yl)-1,2,4-triazole is COc1nc(Br)nn1C1CCCO1.
What is the InChIKey of 3-bromo-5-methoxy-1-(oxolan-2-yl)-1,2,4-triazole?
The InChIKey is DMTBDCNOWSGRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrN3O2/c1-12-7-9-6(8)10-11(7)5-3-2-4-13-5/h5H,2-4H2,1H3.
What are the key properties of 3-bromo-5-methoxy-1-(oxolan-2-yl)-1,2,4-triazole?
3-bromo-5-methoxy-1-(oxolan-2-yl)-1,2,4-triazole has a molecular weight of 248.08 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methoxy-1-(oxolan-2-yl)-1,2,4-triazole is sourced from PubChem (CID 86206949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).