5-bromo-3-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-1H-1,2,4-triazol-2-ium

C8H11BrN3O+ — CID 157416928

IUPAC5-bromo-3-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-1H-1,2,4-triazol-2-ium
SMILESC[n+]1[nH]c(Br)nc1C1=CCOCC1
InChIInChI=1S/C8H10BrN3O/c1-12-7(10-8(9)11-12)6-2-4-13-5-3-6/h2H,3-5H2,1H3/p+1
InChIKeyFFIIUOKRQZHTMM-UHFFFAOYSA-O
MW245.10 g/mol
LogP0.80
Rot. Bonds1

About 5-bromo-3-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-1H-1,2,4-triazol-2-ium

5-bromo-3-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-1H-1,2,4-triazol-2-ium (PubChem CID 157416928) has the molecular formula C8H11BrN3O+ and a molecular weight of 245.10 g/mol. Its IUPAC name is 5-bromo-3-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-1H-1,2,4-triazol-2-ium.

Molecular Properties

Compound Name5-bromo-3-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-1H-1,2,4-triazol-2-ium
PubChem CID157416928
Molecular FormulaC8H11BrN3O+
Molecular Weight245.10 g/mol
Exact Mass244.01
IUPAC Name5-bromo-3-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-1H-1,2,4-triazol-2-ium
SMILESC[n+]1[nH]c(Br)nc1C1=CCOCC1
InChIInChI=1S/C8H10BrN3O/c1-12-7(10-8(9)11-12)6-2-4-13-5-3-6/h2H,3-5H2,1H3/p+1
InChIKeyFFIIUOKRQZHTMM-UHFFFAOYSA-O
XLogP0.80
TPSA41.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.10
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-1H-1,2,4-triazol-2-ium?
The IUPAC name of 5-bromo-3-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-1H-1,2,4-triazol-2-ium (CID 157416928) is 5-bromo-3-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-1H-1,2,4-triazol-2-ium.
What is the SMILES notation for 5-bromo-3-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-1H-1,2,4-triazol-2-ium?
The canonical SMILES for 5-bromo-3-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-1H-1,2,4-triazol-2-ium is C[n+]1[nH]c(Br)nc1C1=CCOCC1.
What is the InChIKey of 5-bromo-3-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-1H-1,2,4-triazol-2-ium?
The InChIKey is FFIIUOKRQZHTMM-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H10BrN3O/c1-12-7(10-8(9)11-12)6-2-4-13-5-3-6/h2H,3-5H2,1H3/p+1.
What are the key properties of 5-bromo-3-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-1H-1,2,4-triazol-2-ium?
5-bromo-3-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-1H-1,2,4-triazol-2-ium has a molecular weight of 245.10 g/mol, XLogP of 0.80, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-1H-1,2,4-triazol-2-ium is sourced from PubChem (CID 157416928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).