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

C13H13N3O3S — CID 135412128

IUPACethyl 2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(-c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C13H13N3O3S/c1-2-19-10(17)8-20-13-14-12(18)11(15-16-13)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,14,16,18)
InChIKeyRUNZWYQXNVHABQ-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.49
Rot. Bonds5

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

ethyl 2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetate (PubChem CID 135412128) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is ethyl 2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetate
PubChem CID135412128
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Nameethyl 2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(-c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C13H13N3O3S/c1-2-19-10(17)8-20-13-14-12(18)11(15-16-13)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,14,16,18)
InChIKeyRUNZWYQXNVHABQ-UHFFFAOYSA-N
XLogP1.49
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetate (CID 135412128) is ethyl 2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetate is CCOC(=O)CSc1nnc(-c2ccccc2)c(=O)[nH]1.
What is the InChIKey of ethyl 2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetate?
The InChIKey is RUNZWYQXNVHABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-2-19-10(17)8-20-13-14-12(18)11(15-16-13)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,14,16,18).
What are the key properties of ethyl 2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetate?
ethyl 2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetate has a molecular weight of 291.33 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetate is sourced from PubChem (CID 135412128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).