5-bromo-1-(2-methoxybutyl)-1,2,4-triazol-3-amine

C7H13BrN4O — CID 165479454

IUPAC5-bromo-1-(2-methoxybutyl)-1,2,4-triazol-3-amine
SMILESCCC(Cn1nc(N)nc1Br)OC
InChIInChI=1S/C7H13BrN4O/c1-3-5(13-2)4-12-6(8)10-7(9)11-12/h5H,3-4H2,1-2H3,(H2,9,11)
InChIKeyWYJXLAZBURXBAG-UHFFFAOYSA-N
MW249.11 g/mol
LogP1.05
Rot. Bonds4

About 5-bromo-1-(2-methoxybutyl)-1,2,4-triazol-3-amine

5-bromo-1-(2-methoxybutyl)-1,2,4-triazol-3-amine (PubChem CID 165479454) has the molecular formula C7H13BrN4O and a molecular weight of 249.11 g/mol. Its IUPAC name is 5-bromo-1-(2-methoxybutyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-bromo-1-(2-methoxybutyl)-1,2,4-triazol-3-amine
PubChem CID165479454
Molecular FormulaC7H13BrN4O
Molecular Weight249.11 g/mol
Exact Mass248.03
IUPAC Name5-bromo-1-(2-methoxybutyl)-1,2,4-triazol-3-amine
SMILESCCC(Cn1nc(N)nc1Br)OC
InChIInChI=1S/C7H13BrN4O/c1-3-5(13-2)4-12-6(8)10-7(9)11-12/h5H,3-4H2,1-2H3,(H2,9,11)
InChIKeyWYJXLAZBURXBAG-UHFFFAOYSA-N
XLogP1.05
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 ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(2-methoxybutyl)-1,2,4-triazol-3-amine?
The IUPAC name of 5-bromo-1-(2-methoxybutyl)-1,2,4-triazol-3-amine (CID 165479454) is 5-bromo-1-(2-methoxybutyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-bromo-1-(2-methoxybutyl)-1,2,4-triazol-3-amine?
The canonical SMILES for 5-bromo-1-(2-methoxybutyl)-1,2,4-triazol-3-amine is CCC(Cn1nc(N)nc1Br)OC.
What is the InChIKey of 5-bromo-1-(2-methoxybutyl)-1,2,4-triazol-3-amine?
The InChIKey is WYJXLAZBURXBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrN4O/c1-3-5(13-2)4-12-6(8)10-7(9)11-12/h5H,3-4H2,1-2H3,(H2,9,11).
What are the key properties of 5-bromo-1-(2-methoxybutyl)-1,2,4-triazol-3-amine?
5-bromo-1-(2-methoxybutyl)-1,2,4-triazol-3-amine has a molecular weight of 249.11 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(2-methoxybutyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 165479454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).