(2-methyl-5-oxo-3-sulfanylidene-1,2,4-triazin-6-yl)oxymethyl 2,2-dimethylpropanoate

C10H15N3O4S — CID 88641010

IUPAC(2-methyl-5-oxo-3-sulfanylidene-1,2,4-triazin-6-yl)oxymethyl 2,2-dimethylpropanoate
SMILESCn1nc(OCOC(=O)C(C)(C)C)c(=O)[nH]c1=S
InChIInChI=1S/C10H15N3O4S/c1-10(2,3)8(15)17-5-16-7-6(14)11-9(18)13(4)12-7/h5H2,1-4H3,(H,11,14,18)
InChIKeyXJJWBCSUSSNULQ-UHFFFAOYSA-N
MW273.31 g/mol
LogP0.76
Rot. Bonds3

About (2-methyl-5-oxo-3-sulfanylidene-1,2,4-triazin-6-yl)oxymethyl 2,2-dimethylpropanoate

(2-methyl-5-oxo-3-sulfanylidene-1,2,4-triazin-6-yl)oxymethyl 2,2-dimethylpropanoate (PubChem CID 88641010) has the molecular formula C10H15N3O4S and a molecular weight of 273.31 g/mol. Its IUPAC name is (2-methyl-5-oxo-3-sulfanylidene-1,2,4-triazin-6-yl)oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(2-methyl-5-oxo-3-sulfanylidene-1,2,4-triazin-6-yl)oxymethyl 2,2-dimethylpropanoate
PubChem CID88641010
Molecular FormulaC10H15N3O4S
Molecular Weight273.31 g/mol
Exact Mass273.08
IUPAC Name(2-methyl-5-oxo-3-sulfanylidene-1,2,4-triazin-6-yl)oxymethyl 2,2-dimethylpropanoate
SMILESCn1nc(OCOC(=O)C(C)(C)C)c(=O)[nH]c1=S
InChIInChI=1S/C10H15N3O4S/c1-10(2,3)8(15)17-5-16-7-6(14)11-9(18)13(4)12-7/h5H2,1-4H3,(H,11,14,18)
InChIKeyXJJWBCSUSSNULQ-UHFFFAOYSA-N
XLogP0.76
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-5-oxo-3-sulfanylidene-1,2,4-triazin-6-yl)oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of (2-methyl-5-oxo-3-sulfanylidene-1,2,4-triazin-6-yl)oxymethyl 2,2-dimethylpropanoate (CID 88641010) is (2-methyl-5-oxo-3-sulfanylidene-1,2,4-triazin-6-yl)oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for (2-methyl-5-oxo-3-sulfanylidene-1,2,4-triazin-6-yl)oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for (2-methyl-5-oxo-3-sulfanylidene-1,2,4-triazin-6-yl)oxymethyl 2,2-dimethylpropanoate is Cn1nc(OCOC(=O)C(C)(C)C)c(=O)[nH]c1=S.
What is the InChIKey of (2-methyl-5-oxo-3-sulfanylidene-1,2,4-triazin-6-yl)oxymethyl 2,2-dimethylpropanoate?
The InChIKey is XJJWBCSUSSNULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O4S/c1-10(2,3)8(15)17-5-16-7-6(14)11-9(18)13(4)12-7/h5H2,1-4H3,(H,11,14,18).
What are the key properties of (2-methyl-5-oxo-3-sulfanylidene-1,2,4-triazin-6-yl)oxymethyl 2,2-dimethylpropanoate?
(2-methyl-5-oxo-3-sulfanylidene-1,2,4-triazin-6-yl)oxymethyl 2,2-dimethylpropanoate has a molecular weight of 273.31 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-5-oxo-3-sulfanylidene-1,2,4-triazin-6-yl)oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 88641010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).