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

C8H10BrN3O — CID 146533133

IUPAC3-bromo-5-(3,6-dihydro-2H-pyran-4-yl)-1-methyl-1,2,4-triazole
SMILESCn1nc(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
InChIKeyFFIIUOKRQZHTMM-UHFFFAOYSA-N
MW244.09 g/mol
LogP1.38
Rot. Bonds1

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

3-bromo-5-(3,6-dihydro-2H-pyran-4-yl)-1-methyl-1,2,4-triazole (PubChem CID 146533133) has the molecular formula C8H10BrN3O and a molecular weight of 244.09 g/mol. Its IUPAC name is 3-bromo-5-(3,6-dihydro-2H-pyran-4-yl)-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-bromo-5-(3,6-dihydro-2H-pyran-4-yl)-1-methyl-1,2,4-triazole
PubChem CID146533133
Molecular FormulaC8H10BrN3O
Molecular Weight244.09 g/mol
Exact Mass243.00
IUPAC Name3-bromo-5-(3,6-dihydro-2H-pyran-4-yl)-1-methyl-1,2,4-triazole
SMILESCn1nc(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
InChIKeyFFIIUOKRQZHTMM-UHFFFAOYSA-N
XLogP1.38
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.09
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(3,6-dihydro-2H-pyran-4-yl)-1-methyl-1,2,4-triazole?
The IUPAC name of 3-bromo-5-(3,6-dihydro-2H-pyran-4-yl)-1-methyl-1,2,4-triazole (CID 146533133) is 3-bromo-5-(3,6-dihydro-2H-pyran-4-yl)-1-methyl-1,2,4-triazole.
What is the SMILES notation for 3-bromo-5-(3,6-dihydro-2H-pyran-4-yl)-1-methyl-1,2,4-triazole?
The canonical SMILES for 3-bromo-5-(3,6-dihydro-2H-pyran-4-yl)-1-methyl-1,2,4-triazole is Cn1nc(Br)nc1C1=CCOCC1.
What is the InChIKey of 3-bromo-5-(3,6-dihydro-2H-pyran-4-yl)-1-methyl-1,2,4-triazole?
The InChIKey is FFIIUOKRQZHTMM-UHFFFAOYSA-N. 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.
What are the key properties of 3-bromo-5-(3,6-dihydro-2H-pyran-4-yl)-1-methyl-1,2,4-triazole?
3-bromo-5-(3,6-dihydro-2H-pyran-4-yl)-1-methyl-1,2,4-triazole has a molecular weight of 244.09 g/mol, XLogP of 1.38, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(3,6-dihydro-2H-pyran-4-yl)-1-methyl-1,2,4-triazole is sourced from PubChem (CID 146533133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).