1-(5-bromo-3-methyltriazol-4-yl)-2-ethoxyethanamine

C7H13BrN4O — CID 106462551

IUPAC1-(5-bromo-3-methyltriazol-4-yl)-2-ethoxyethanamine
SMILESCCOCC(N)c1c(Br)nnn1C
InChIInChI=1S/C7H13BrN4O/c1-3-13-4-5(9)6-7(8)10-11-12(6)2/h5H,3-4,9H2,1-2H3
InChIKeyWDDAEWNWIWVMNG-UHFFFAOYSA-N
MW249.11 g/mol
LogP0.61
Rot. Bonds4

About 1-(5-bromo-3-methyltriazol-4-yl)-2-ethoxyethanamine

1-(5-bromo-3-methyltriazol-4-yl)-2-ethoxyethanamine (PubChem CID 106462551) has the molecular formula C7H13BrN4O and a molecular weight of 249.11 g/mol. Its IUPAC name is 1-(5-bromo-3-methyltriazol-4-yl)-2-ethoxyethanamine.

Molecular Properties

Compound Name1-(5-bromo-3-methyltriazol-4-yl)-2-ethoxyethanamine
PubChem CID106462551
Molecular FormulaC7H13BrN4O
Molecular Weight249.11 g/mol
Exact Mass248.03
IUPAC Name1-(5-bromo-3-methyltriazol-4-yl)-2-ethoxyethanamine
SMILESCCOCC(N)c1c(Br)nnn1C
InChIInChI=1S/C7H13BrN4O/c1-3-13-4-5(9)6-7(8)10-11-12(6)2/h5H,3-4,9H2,1-2H3
InChIKeyWDDAEWNWIWVMNG-UHFFFAOYSA-N
XLogP0.61
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.11
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-methyltriazol-4-yl)-2-ethoxyethanamine?
The IUPAC name of 1-(5-bromo-3-methyltriazol-4-yl)-2-ethoxyethanamine (CID 106462551) is 1-(5-bromo-3-methyltriazol-4-yl)-2-ethoxyethanamine.
What is the SMILES notation for 1-(5-bromo-3-methyltriazol-4-yl)-2-ethoxyethanamine?
The canonical SMILES for 1-(5-bromo-3-methyltriazol-4-yl)-2-ethoxyethanamine is CCOCC(N)c1c(Br)nnn1C.
What is the InChIKey of 1-(5-bromo-3-methyltriazol-4-yl)-2-ethoxyethanamine?
The InChIKey is WDDAEWNWIWVMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrN4O/c1-3-13-4-5(9)6-7(8)10-11-12(6)2/h5H,3-4,9H2,1-2H3.
What are the key properties of 1-(5-bromo-3-methyltriazol-4-yl)-2-ethoxyethanamine?
1-(5-bromo-3-methyltriazol-4-yl)-2-ethoxyethanamine has a molecular weight of 249.11 g/mol, XLogP of 0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-methyltriazol-4-yl)-2-ethoxyethanamine is sourced from PubChem (CID 106462551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).