(E)-1-(5-bromothiophen-2-yl)-N-[1-(4-methyltriazol-1-yl)butan-2-yloxy]ethanimine

C13H17BrN4OS — CID 142219294

IUPAC(E)-1-(5-bromothiophen-2-yl)-N-[1-(4-methyltriazol-1-yl)butan-2-yloxy]ethanimine
SMILESCCC(Cn1cc(C)nn1)O/N=C(\C)c1ccc(Br)s1
InChIInChI=1S/C13H17BrN4OS/c1-4-11(8-18-7-9(2)15-17-18)19-16-10(3)12-5-6-13(14)20-12/h5-7,11H,4,8H2,1-3H3/b16-10+
InChIKeyLOMODTLLSNFPSC-MHWRWJLKSA-N
MW357.28 g/mol
LogP3.63
Rot. Bonds6

About (E)-1-(5-bromothiophen-2-yl)-N-[1-(4-methyltriazol-1-yl)butan-2-yloxy]ethanimine

(E)-1-(5-bromothiophen-2-yl)-N-[1-(4-methyltriazol-1-yl)butan-2-yloxy]ethanimine (PubChem CID 142219294) has the molecular formula C13H17BrN4OS and a molecular weight of 357.28 g/mol. Its IUPAC name is (E)-1-(5-bromothiophen-2-yl)-N-[1-(4-methyltriazol-1-yl)butan-2-yloxy]ethanimine.

Molecular Properties

Compound Name(E)-1-(5-bromothiophen-2-yl)-N-[1-(4-methyltriazol-1-yl)butan-2-yloxy]ethanimine
PubChem CID142219294
Molecular FormulaC13H17BrN4OS
Molecular Weight357.28 g/mol
Exact Mass356.03
IUPAC Name(E)-1-(5-bromothiophen-2-yl)-N-[1-(4-methyltriazol-1-yl)butan-2-yloxy]ethanimine
SMILESCCC(Cn1cc(C)nn1)O/N=C(\C)c1ccc(Br)s1
InChIInChI=1S/C13H17BrN4OS/c1-4-11(8-18-7-9(2)15-17-18)19-16-10(3)12-5-6-13(14)20-12/h5-7,11H,4,8H2,1-3H3/b16-10+
InChIKeyLOMODTLLSNFPSC-MHWRWJLKSA-N
XLogP3.63
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.28
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-bromothiophen-2-yl)-N-[1-(4-methyltriazol-1-yl)butan-2-yloxy]ethanimine?
The IUPAC name of (E)-1-(5-bromothiophen-2-yl)-N-[1-(4-methyltriazol-1-yl)butan-2-yloxy]ethanimine (CID 142219294) is (E)-1-(5-bromothiophen-2-yl)-N-[1-(4-methyltriazol-1-yl)butan-2-yloxy]ethanimine.
What is the SMILES notation for (E)-1-(5-bromothiophen-2-yl)-N-[1-(4-methyltriazol-1-yl)butan-2-yloxy]ethanimine?
The canonical SMILES for (E)-1-(5-bromothiophen-2-yl)-N-[1-(4-methyltriazol-1-yl)butan-2-yloxy]ethanimine is CCC(Cn1cc(C)nn1)O/N=C(\C)c1ccc(Br)s1.
What is the InChIKey of (E)-1-(5-bromothiophen-2-yl)-N-[1-(4-methyltriazol-1-yl)butan-2-yloxy]ethanimine?
The InChIKey is LOMODTLLSNFPSC-MHWRWJLKSA-N. The full InChI is InChI=1S/C13H17BrN4OS/c1-4-11(8-18-7-9(2)15-17-18)19-16-10(3)12-5-6-13(14)20-12/h5-7,11H,4,8H2,1-3H3/b16-10+.
What are the key properties of (E)-1-(5-bromothiophen-2-yl)-N-[1-(4-methyltriazol-1-yl)butan-2-yloxy]ethanimine?
(E)-1-(5-bromothiophen-2-yl)-N-[1-(4-methyltriazol-1-yl)butan-2-yloxy]ethanimine has a molecular weight of 357.28 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-bromothiophen-2-yl)-N-[1-(4-methyltriazol-1-yl)butan-2-yloxy]ethanimine is sourced from PubChem (CID 142219294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).