3-(bromomethyl)-5-ethoxy-4-propan-2-yl-1,2,4-triazole

C8H14BrN3O — CID 115399000

IUPAC3-(bromomethyl)-5-ethoxy-4-propan-2-yl-1,2,4-triazole
SMILESCCOc1nnc(CBr)n1C(C)C
InChIInChI=1S/C8H14BrN3O/c1-4-13-8-11-10-7(5-9)12(8)6(2)3/h6H,4-5H2,1-3H3
InChIKeyLNJAYGWBTCDOED-UHFFFAOYSA-N
MW248.12 g/mol
LogP2.15
Rot. Bonds4

About 3-(bromomethyl)-5-ethoxy-4-propan-2-yl-1,2,4-triazole

3-(bromomethyl)-5-ethoxy-4-propan-2-yl-1,2,4-triazole (PubChem CID 115399000) has the molecular formula C8H14BrN3O and a molecular weight of 248.12 g/mol. Its IUPAC name is 3-(bromomethyl)-5-ethoxy-4-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-5-ethoxy-4-propan-2-yl-1,2,4-triazole
PubChem CID115399000
Molecular FormulaC8H14BrN3O
Molecular Weight248.12 g/mol
Exact Mass247.03
IUPAC Name3-(bromomethyl)-5-ethoxy-4-propan-2-yl-1,2,4-triazole
SMILESCCOc1nnc(CBr)n1C(C)C
InChIInChI=1S/C8H14BrN3O/c1-4-13-8-11-10-7(5-9)12(8)6(2)3/h6H,4-5H2,1-3H3
InChIKeyLNJAYGWBTCDOED-UHFFFAOYSA-N
XLogP2.15
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.12
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(5-ethoxy-4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
CID 83880339
3-(bromomethyl)-5-ethoxy-4-ethyl-1,2,4-triazole
CID 115399488
3-(bromomethyl)-4,5-di(propan-2-yl)-1,2,4-triazole
CID 115399043
ethane;5-ethoxy-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
CID 178164887
3-(bromomethyl)-5-[2-(4-methylphenyl)ethyl]-4-propan-2-yl-1,2,4-triazole
CID 113302336
(5-methoxy-4-propan-2-yl-1,2,4-triazol-3-yl)methanol
CID 115396143
3-(bromomethyl)-5-[(2,6-difluorophenyl)methyl]-4-propan-2-yl-1,2,4-triazole
CID 115399026
3-(bromomethyl)-5-heptan-3-yl-4-propan-2-yl-1,2,4-triazole
CID 115399104
3-ethoxy-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 45096531
3-(bromomethyl)-5-(1-phenylpropyl)-4-propan-2-yl-1,2,4-triazole
CID 113302305
3-(bromomethyl)-4-propan-2-yl-5-(3,4,5-trifluorophenyl)-1,2,4-triazole
CID 113302301
3-(bromomethyl)-5-methoxy-4-methyl-1,2,4-triazole
CID 115399962

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-ethoxy-4-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-5-ethoxy-4-propan-2-yl-1,2,4-triazole (CID 115399000) is 3-(bromomethyl)-5-ethoxy-4-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-5-ethoxy-4-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-5-ethoxy-4-propan-2-yl-1,2,4-triazole is CCOc1nnc(CBr)n1C(C)C.
What is the InChIKey of 3-(bromomethyl)-5-ethoxy-4-propan-2-yl-1,2,4-triazole?
The InChIKey is LNJAYGWBTCDOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrN3O/c1-4-13-8-11-10-7(5-9)12(8)6(2)3/h6H,4-5H2,1-3H3.
What are the key properties of 3-(bromomethyl)-5-ethoxy-4-propan-2-yl-1,2,4-triazole?
3-(bromomethyl)-5-ethoxy-4-propan-2-yl-1,2,4-triazole has a molecular weight of 248.12 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-ethoxy-4-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 115399000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).