ethyl 2-[[4-(dimethylamino)-6-(2,4-dimethylphenyl)-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetate

C17H22N4O3S — CID 54461028

IUPACethyl 2-[[4-(dimethylamino)-6-(2,4-dimethylphenyl)-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(-c2ccc(C)cc2C)c(=O)n1N(C)C
InChIInChI=1S/C17H22N4O3S/c1-6-24-14(22)10-25-17-19-18-15(16(23)21(17)20(4)5)13-8-7-11(2)9-12(13)3/h7-9H,6,10H2,1-5H3
InChIKeyXBQBTWHXUSMRDW-UHFFFAOYSA-N
MW362.46 g/mol
LogP1.77
Rot. Bonds6

About ethyl 2-[[4-(dimethylamino)-6-(2,4-dimethylphenyl)-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetate

ethyl 2-[[4-(dimethylamino)-6-(2,4-dimethylphenyl)-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetate (PubChem CID 54461028) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is ethyl 2-[[4-(dimethylamino)-6-(2,4-dimethylphenyl)-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-(dimethylamino)-6-(2,4-dimethylphenyl)-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetate
PubChem CID54461028
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Nameethyl 2-[[4-(dimethylamino)-6-(2,4-dimethylphenyl)-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(-c2ccc(C)cc2C)c(=O)n1N(C)C
InChIInChI=1S/C17H22N4O3S/c1-6-24-14(22)10-25-17-19-18-15(16(23)21(17)20(4)5)13-8-7-11(2)9-12(13)3/h7-9H,6,10H2,1-5H3
InChIKeyXBQBTWHXUSMRDW-UHFFFAOYSA-N
XLogP1.77
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(dimethylamino)-6-(2,4-dimethylphenyl)-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[4-(dimethylamino)-6-(2,4-dimethylphenyl)-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetate (CID 54461028) is ethyl 2-[[4-(dimethylamino)-6-(2,4-dimethylphenyl)-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[4-(dimethylamino)-6-(2,4-dimethylphenyl)-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[4-(dimethylamino)-6-(2,4-dimethylphenyl)-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(-c2ccc(C)cc2C)c(=O)n1N(C)C.
What is the InChIKey of ethyl 2-[[4-(dimethylamino)-6-(2,4-dimethylphenyl)-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetate?
The InChIKey is XBQBTWHXUSMRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-6-24-14(22)10-25-17-19-18-15(16(23)21(17)20(4)5)13-8-7-11(2)9-12(13)3/h7-9H,6,10H2,1-5H3.
What are the key properties of ethyl 2-[[4-(dimethylamino)-6-(2,4-dimethylphenyl)-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetate?
ethyl 2-[[4-(dimethylamino)-6-(2,4-dimethylphenyl)-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetate has a molecular weight of 362.46 g/mol, XLogP of 1.77, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(dimethylamino)-6-(2,4-dimethylphenyl)-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetate is sourced from PubChem (CID 54461028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).