(5-bromo-2-methylfuran-3-yl)-[3-(2-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]methanone

C13H15BrN4O3 — CID 136548638

IUPAC(5-bromo-2-methylfuran-3-yl)-[3-(2-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]methanone
SMILESCc1oc(Br)cc1C(=O)N1CCOCC1c1ncnn1C
InChIInChI=1S/C13H15BrN4O3/c1-8-9(5-11(14)21-8)13(19)18-3-4-20-6-10(18)12-15-7-16-17(12)2/h5,7,10H,3-4,6H2,1-2H3
InChIKeyXYRSHMKWRGQQBB-UHFFFAOYSA-N
MW355.19 g/mol
LogP1.69
Rot. Bonds2

About (5-bromo-2-methylfuran-3-yl)-[3-(2-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]methanone

(5-bromo-2-methylfuran-3-yl)-[3-(2-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]methanone (PubChem CID 136548638) has the molecular formula C13H15BrN4O3 and a molecular weight of 355.19 g/mol. Its IUPAC name is (5-bromo-2-methylfuran-3-yl)-[3-(2-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]methanone.

Molecular Properties

Compound Name(5-bromo-2-methylfuran-3-yl)-[3-(2-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]methanone
PubChem CID136548638
Molecular FormulaC13H15BrN4O3
Molecular Weight355.19 g/mol
Exact Mass354.03
IUPAC Name(5-bromo-2-methylfuran-3-yl)-[3-(2-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]methanone
SMILESCc1oc(Br)cc1C(=O)N1CCOCC1c1ncnn1C
InChIInChI=1S/C13H15BrN4O3/c1-8-9(5-11(14)21-8)13(19)18-3-4-20-6-10(18)12-15-7-16-17(12)2/h5,7,10H,3-4,6H2,1-2H3
InChIKeyXYRSHMKWRGQQBB-UHFFFAOYSA-N
XLogP1.69
TPSA73.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.19
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-methylfuran-3-yl)-[3-(2-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]methanone?
The IUPAC name of (5-bromo-2-methylfuran-3-yl)-[3-(2-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]methanone (CID 136548638) is (5-bromo-2-methylfuran-3-yl)-[3-(2-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]methanone.
What is the SMILES notation for (5-bromo-2-methylfuran-3-yl)-[3-(2-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]methanone?
The canonical SMILES for (5-bromo-2-methylfuran-3-yl)-[3-(2-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]methanone is Cc1oc(Br)cc1C(=O)N1CCOCC1c1ncnn1C.
What is the InChIKey of (5-bromo-2-methylfuran-3-yl)-[3-(2-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]methanone?
The InChIKey is XYRSHMKWRGQQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O3/c1-8-9(5-11(14)21-8)13(19)18-3-4-20-6-10(18)12-15-7-16-17(12)2/h5,7,10H,3-4,6H2,1-2H3.
What are the key properties of (5-bromo-2-methylfuran-3-yl)-[3-(2-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]methanone?
(5-bromo-2-methylfuran-3-yl)-[3-(2-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]methanone has a molecular weight of 355.19 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-methylfuran-3-yl)-[3-(2-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]methanone is sourced from PubChem (CID 136548638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).