1-[5-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfanylmethyl]-2H-triazol-4-yl]ethanone

C10H14N4O2S — CID 67023042

IUPAC1-[5-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfanylmethyl]-2H-triazol-4-yl]ethanone
SMILESCC(=O)c1n[nH]nc1CSC1=NOC(C)(C)C1
InChIInChI=1S/C10H14N4O2S/c1-6(15)9-7(11-14-12-9)5-17-8-4-10(2,3)16-13-8/h4-5H2,1-3H3,(H,11,12,14)
InChIKeyBAYVJYILGSIFLI-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.75
Rot. Bonds3

About 1-[5-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfanylmethyl]-2H-triazol-4-yl]ethanone

1-[5-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfanylmethyl]-2H-triazol-4-yl]ethanone (PubChem CID 67023042) has the molecular formula C10H14N4O2S and a molecular weight of 254.31 g/mol. Its IUPAC name is 1-[5-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfanylmethyl]-2H-triazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[5-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfanylmethyl]-2H-triazol-4-yl]ethanone
PubChem CID67023042
Molecular FormulaC10H14N4O2S
Molecular Weight254.31 g/mol
Exact Mass254.08
IUPAC Name1-[5-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfanylmethyl]-2H-triazol-4-yl]ethanone
SMILESCC(=O)c1n[nH]nc1CSC1=NOC(C)(C)C1
InChIInChI=1S/C10H14N4O2S/c1-6(15)9-7(11-14-12-9)5-17-8-4-10(2,3)16-13-8/h4-5H2,1-3H3,(H,11,12,14)
InChIKeyBAYVJYILGSIFLI-UHFFFAOYSA-N
XLogP1.75
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfanylmethyl]-2H-triazol-4-yl]ethanone?
The IUPAC name of 1-[5-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfanylmethyl]-2H-triazol-4-yl]ethanone (CID 67023042) is 1-[5-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfanylmethyl]-2H-triazol-4-yl]ethanone.
What is the SMILES notation for 1-[5-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfanylmethyl]-2H-triazol-4-yl]ethanone?
The canonical SMILES for 1-[5-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfanylmethyl]-2H-triazol-4-yl]ethanone is CC(=O)c1n[nH]nc1CSC1=NOC(C)(C)C1.
What is the InChIKey of 1-[5-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfanylmethyl]-2H-triazol-4-yl]ethanone?
The InChIKey is BAYVJYILGSIFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O2S/c1-6(15)9-7(11-14-12-9)5-17-8-4-10(2,3)16-13-8/h4-5H2,1-3H3,(H,11,12,14).
What are the key properties of 1-[5-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfanylmethyl]-2H-triazol-4-yl]ethanone?
1-[5-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfanylmethyl]-2H-triazol-4-yl]ethanone has a molecular weight of 254.31 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfanylmethyl]-2H-triazol-4-yl]ethanone is sourced from PubChem (CID 67023042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).