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

C16H22N4O5S — CID 58201696

IUPAC3-methyl-1-[3-(5-methyl-1,2-oxazol-3-yl)-1H-1,2,4-triazol-5-yl]-3-(oxan-4-ylsulfonyl)butan-2-one
SMILESCc1cc(-c2n[nH]c(CC(=O)C(C)(C)S(=O)(=O)C3CCOCC3)n2)no1
InChIInChI=1S/C16H22N4O5S/c1-10-8-12(20-25-10)15-17-14(18-19-15)9-13(21)16(2,3)26(22,23)11-4-6-24-7-5-11/h8,11H,4-7,9H2,1-3H3,(H,17,18,19)
InChIKeyPABWODYDLOEJET-UHFFFAOYSA-N
MW382.44 g/mol
LogP1.25
Rot. Bonds6

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

3-methyl-1-[3-(5-methyl-1,2-oxazol-3-yl)-1H-1,2,4-triazol-5-yl]-3-(oxan-4-ylsulfonyl)butan-2-one (PubChem CID 58201696) has the molecular formula C16H22N4O5S and a molecular weight of 382.44 g/mol. Its IUPAC name is 3-methyl-1-[3-(5-methyl-1,2-oxazol-3-yl)-1H-1,2,4-triazol-5-yl]-3-(oxan-4-ylsulfonyl)butan-2-one.

Molecular Properties

Compound Name3-methyl-1-[3-(5-methyl-1,2-oxazol-3-yl)-1H-1,2,4-triazol-5-yl]-3-(oxan-4-ylsulfonyl)butan-2-one
PubChem CID58201696
Molecular FormulaC16H22N4O5S
Molecular Weight382.44 g/mol
Exact Mass382.13
IUPAC Name3-methyl-1-[3-(5-methyl-1,2-oxazol-3-yl)-1H-1,2,4-triazol-5-yl]-3-(oxan-4-ylsulfonyl)butan-2-one
SMILESCc1cc(-c2n[nH]c(CC(=O)C(C)(C)S(=O)(=O)C3CCOCC3)n2)no1
InChIInChI=1S/C16H22N4O5S/c1-10-8-12(20-25-10)15-17-14(18-19-15)9-13(21)16(2,3)26(22,23)11-4-6-24-7-5-11/h8,11H,4-7,9H2,1-3H3,(H,17,18,19)
InChIKeyPABWODYDLOEJET-UHFFFAOYSA-N
XLogP1.25
TPSA128.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-(5-methyl-1,2-oxazol-3-yl)-1H-1,2,4-triazol-5-yl]-3-(oxan-4-ylsulfonyl)butan-2-one?
The IUPAC name of 3-methyl-1-[3-(5-methyl-1,2-oxazol-3-yl)-1H-1,2,4-triazol-5-yl]-3-(oxan-4-ylsulfonyl)butan-2-one (CID 58201696) is 3-methyl-1-[3-(5-methyl-1,2-oxazol-3-yl)-1H-1,2,4-triazol-5-yl]-3-(oxan-4-ylsulfonyl)butan-2-one.
What is the SMILES notation for 3-methyl-1-[3-(5-methyl-1,2-oxazol-3-yl)-1H-1,2,4-triazol-5-yl]-3-(oxan-4-ylsulfonyl)butan-2-one?
The canonical SMILES for 3-methyl-1-[3-(5-methyl-1,2-oxazol-3-yl)-1H-1,2,4-triazol-5-yl]-3-(oxan-4-ylsulfonyl)butan-2-one is Cc1cc(-c2n[nH]c(CC(=O)C(C)(C)S(=O)(=O)C3CCOCC3)n2)no1.
What is the InChIKey of 3-methyl-1-[3-(5-methyl-1,2-oxazol-3-yl)-1H-1,2,4-triazol-5-yl]-3-(oxan-4-ylsulfonyl)butan-2-one?
The InChIKey is PABWODYDLOEJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O5S/c1-10-8-12(20-25-10)15-17-14(18-19-15)9-13(21)16(2,3)26(22,23)11-4-6-24-7-5-11/h8,11H,4-7,9H2,1-3H3,(H,17,18,19).
What are the key properties of 3-methyl-1-[3-(5-methyl-1,2-oxazol-3-yl)-1H-1,2,4-triazol-5-yl]-3-(oxan-4-ylsulfonyl)butan-2-one?
3-methyl-1-[3-(5-methyl-1,2-oxazol-3-yl)-1H-1,2,4-triazol-5-yl]-3-(oxan-4-ylsulfonyl)butan-2-one has a molecular weight of 382.44 g/mol, XLogP of 1.25, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-(5-methyl-1,2-oxazol-3-yl)-1H-1,2,4-triazol-5-yl]-3-(oxan-4-ylsulfonyl)butan-2-one is sourced from PubChem (CID 58201696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).