3-methyl-3-(oxan-4-ylsulfonyl)-1-[3-(1,2-oxazol-3-yl)-1H-1,2,4-triazol-5-yl]butan-2-one

C15H20N4O5S — CID 58201673

IUPAC3-methyl-3-(oxan-4-ylsulfonyl)-1-[3-(1,2-oxazol-3-yl)-1H-1,2,4-triazol-5-yl]butan-2-one
SMILESCC(C)(C(=O)Cc1nc(-c2ccon2)n[nH]1)S(=O)(=O)C1CCOCC1
InChIInChI=1S/C15H20N4O5S/c1-15(2,25(21,22)10-3-6-23-7-4-10)12(20)9-13-16-14(18-17-13)11-5-8-24-19-11/h5,8,10H,3-4,6-7,9H2,1-2H3,(H,16,17,18)
InChIKeyCREIUQAEXOJYKA-UHFFFAOYSA-N
MW368.42 g/mol
LogP0.94
Rot. Bonds6

About 3-methyl-3-(oxan-4-ylsulfonyl)-1-[3-(1,2-oxazol-3-yl)-1H-1,2,4-triazol-5-yl]butan-2-one

3-methyl-3-(oxan-4-ylsulfonyl)-1-[3-(1,2-oxazol-3-yl)-1H-1,2,4-triazol-5-yl]butan-2-one (PubChem CID 58201673) has the molecular formula C15H20N4O5S and a molecular weight of 368.42 g/mol. Its IUPAC name is 3-methyl-3-(oxan-4-ylsulfonyl)-1-[3-(1,2-oxazol-3-yl)-1H-1,2,4-triazol-5-yl]butan-2-one.

Molecular Properties

Compound Name3-methyl-3-(oxan-4-ylsulfonyl)-1-[3-(1,2-oxazol-3-yl)-1H-1,2,4-triazol-5-yl]butan-2-one
PubChem CID58201673
Molecular FormulaC15H20N4O5S
Molecular Weight368.42 g/mol
Exact Mass368.12
IUPAC Name3-methyl-3-(oxan-4-ylsulfonyl)-1-[3-(1,2-oxazol-3-yl)-1H-1,2,4-triazol-5-yl]butan-2-one
SMILESCC(C)(C(=O)Cc1nc(-c2ccon2)n[nH]1)S(=O)(=O)C1CCOCC1
InChIInChI=1S/C15H20N4O5S/c1-15(2,25(21,22)10-3-6-23-7-4-10)12(20)9-13-16-14(18-17-13)11-5-8-24-19-11/h5,8,10H,3-4,6-7,9H2,1-2H3,(H,16,17,18)
InChIKeyCREIUQAEXOJYKA-UHFFFAOYSA-N
XLogP0.94
TPSA128.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(oxan-4-ylsulfonyl)-1-[3-(1,2-oxazol-3-yl)-1H-1,2,4-triazol-5-yl]butan-2-one?
The IUPAC name of 3-methyl-3-(oxan-4-ylsulfonyl)-1-[3-(1,2-oxazol-3-yl)-1H-1,2,4-triazol-5-yl]butan-2-one (CID 58201673) is 3-methyl-3-(oxan-4-ylsulfonyl)-1-[3-(1,2-oxazol-3-yl)-1H-1,2,4-triazol-5-yl]butan-2-one.
What is the SMILES notation for 3-methyl-3-(oxan-4-ylsulfonyl)-1-[3-(1,2-oxazol-3-yl)-1H-1,2,4-triazol-5-yl]butan-2-one?
The canonical SMILES for 3-methyl-3-(oxan-4-ylsulfonyl)-1-[3-(1,2-oxazol-3-yl)-1H-1,2,4-triazol-5-yl]butan-2-one is CC(C)(C(=O)Cc1nc(-c2ccon2)n[nH]1)S(=O)(=O)C1CCOCC1.
What is the InChIKey of 3-methyl-3-(oxan-4-ylsulfonyl)-1-[3-(1,2-oxazol-3-yl)-1H-1,2,4-triazol-5-yl]butan-2-one?
The InChIKey is CREIUQAEXOJYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O5S/c1-15(2,25(21,22)10-3-6-23-7-4-10)12(20)9-13-16-14(18-17-13)11-5-8-24-19-11/h5,8,10H,3-4,6-7,9H2,1-2H3,(H,16,17,18).
What are the key properties of 3-methyl-3-(oxan-4-ylsulfonyl)-1-[3-(1,2-oxazol-3-yl)-1H-1,2,4-triazol-5-yl]butan-2-one?
3-methyl-3-(oxan-4-ylsulfonyl)-1-[3-(1,2-oxazol-3-yl)-1H-1,2,4-triazol-5-yl]butan-2-one has a molecular weight of 368.42 g/mol, XLogP of 0.94, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(oxan-4-ylsulfonyl)-1-[3-(1,2-oxazol-3-yl)-1H-1,2,4-triazol-5-yl]butan-2-one is sourced from PubChem (CID 58201673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).