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

C13H13N5O5S — CID 54144598

IUPACethyl 2-[[4-amino-6-(4-nitrophenyl)-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(-c2ccc([N+](=O)[O-])cc2)c(=O)n1N
InChIInChI=1S/C13H13N5O5S/c1-2-23-10(19)7-24-13-16-15-11(12(20)17(13)14)8-3-5-9(6-4-8)18(21)22/h3-6H,2,7,14H2,1H3
InChIKeyODLNHODXQVYNMT-UHFFFAOYSA-N
MW351.34 g/mol
LogP0.58
Rot. Bonds6

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

ethyl 2-[[4-amino-6-(4-nitrophenyl)-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetate (PubChem CID 54144598) has the molecular formula C13H13N5O5S and a molecular weight of 351.34 g/mol. Its IUPAC name is ethyl 2-[[4-amino-6-(4-nitrophenyl)-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-amino-6-(4-nitrophenyl)-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetate
PubChem CID54144598
Molecular FormulaC13H13N5O5S
Molecular Weight351.34 g/mol
Exact Mass351.06
IUPAC Nameethyl 2-[[4-amino-6-(4-nitrophenyl)-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(-c2ccc([N+](=O)[O-])cc2)c(=O)n1N
InChIInChI=1S/C13H13N5O5S/c1-2-23-10(19)7-24-13-16-15-11(12(20)17(13)14)8-3-5-9(6-4-8)18(21)22/h3-6H,2,7,14H2,1H3
InChIKeyODLNHODXQVYNMT-UHFFFAOYSA-N
XLogP0.58
TPSA143.24 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-amino-6-(4-nitrophenyl)-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[4-amino-6-(4-nitrophenyl)-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetate (CID 54144598) is ethyl 2-[[4-amino-6-(4-nitrophenyl)-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[4-amino-6-(4-nitrophenyl)-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[4-amino-6-(4-nitrophenyl)-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(-c2ccc([N+](=O)[O-])cc2)c(=O)n1N.
What is the InChIKey of ethyl 2-[[4-amino-6-(4-nitrophenyl)-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetate?
The InChIKey is ODLNHODXQVYNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O5S/c1-2-23-10(19)7-24-13-16-15-11(12(20)17(13)14)8-3-5-9(6-4-8)18(21)22/h3-6H,2,7,14H2,1H3.
What are the key properties of ethyl 2-[[4-amino-6-(4-nitrophenyl)-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetate?
ethyl 2-[[4-amino-6-(4-nitrophenyl)-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetate has a molecular weight of 351.34 g/mol, XLogP of 0.58, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-amino-6-(4-nitrophenyl)-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetate is sourced from PubChem (CID 54144598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).