4-tert-butyl-3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-1H-1,2,4-triazole-5-thione

C11H16N4O2S — CID 113300306

IUPAC4-tert-butyl-3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-1H-1,2,4-triazole-5-thione
SMILESCOCc1cc(-c2n[nH]c(=S)n2C(C)(C)C)no1
InChIInChI=1S/C11H16N4O2S/c1-11(2,3)15-9(12-13-10(15)18)8-5-7(6-16-4)17-14-8/h5H,6H2,1-4H3,(H,13,18)
InChIKeyKJQZAMGMBBAESN-UHFFFAOYSA-N
MW268.34 g/mol
LogP2.50
Rot. Bonds3

About 4-tert-butyl-3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-1H-1,2,4-triazole-5-thione

4-tert-butyl-3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-1H-1,2,4-triazole-5-thione (PubChem CID 113300306) has the molecular formula C11H16N4O2S and a molecular weight of 268.34 g/mol. Its IUPAC name is 4-tert-butyl-3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-tert-butyl-3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-1H-1,2,4-triazole-5-thione
PubChem CID113300306
Molecular FormulaC11H16N4O2S
Molecular Weight268.34 g/mol
Exact Mass268.10
IUPAC Name4-tert-butyl-3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-1H-1,2,4-triazole-5-thione
SMILESCOCc1cc(-c2n[nH]c(=S)n2C(C)(C)C)no1
InChIInChI=1S/C11H16N4O2S/c1-11(2,3)15-9(12-13-10(15)18)8-5-7(6-16-4)17-14-8/h5H,6H2,1-4H3,(H,13,18)
InChIKeyKJQZAMGMBBAESN-UHFFFAOYSA-N
XLogP2.50
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-tert-butyl-3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-1H-1,2,4-triazole-5-thione (CID 113300306) is 4-tert-butyl-3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-tert-butyl-3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-tert-butyl-3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-1H-1,2,4-triazole-5-thione is COCc1cc(-c2n[nH]c(=S)n2C(C)(C)C)no1.
What is the InChIKey of 4-tert-butyl-3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-1H-1,2,4-triazole-5-thione?
The InChIKey is KJQZAMGMBBAESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2S/c1-11(2,3)15-9(12-13-10(15)18)8-5-7(6-16-4)17-14-8/h5H,6H2,1-4H3,(H,13,18).
What are the key properties of 4-tert-butyl-3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-1H-1,2,4-triazole-5-thione?
4-tert-butyl-3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-1H-1,2,4-triazole-5-thione has a molecular weight of 268.34 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 113300306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).