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

C5H4N3O3S- — CID 135784426

IUPAC2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetate
SMILESO=C([O-])CSc1nncc(=O)[nH]1
InChIInChI=1S/C5H5N3O3S/c9-3-1-6-8-5(7-3)12-2-4(10)11/h1H,2H2,(H,10,11)(H,7,8,9)/p-1
InChIKeyJUYHRDUSOVNGBQ-UHFFFAOYSA-M
MW186.17 g/mol
LogP-1.99
Rot. Bonds3

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

2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetate (PubChem CID 135784426) has the molecular formula C5H4N3O3S- and a molecular weight of 186.17 g/mol. Its IUPAC name is 2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Name2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetate
PubChem CID135784426
Molecular FormulaC5H4N3O3S-
Molecular Weight186.17 g/mol
Exact Mass186.00
IUPAC Name2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetate
SMILESO=C([O-])CSc1nncc(=O)[nH]1
InChIInChI=1S/C5H5N3O3S/c9-3-1-6-8-5(7-3)12-2-4(10)11/h1H,2H2,(H,10,11)(H,7,8,9)/p-1
InChIKeyJUYHRDUSOVNGBQ-UHFFFAOYSA-M
XLogP-1.99
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.17
LogP ≤ 5-1.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-hydroxyphenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135552212
N-(3-methylbutyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135634815
N-benzyl-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135445462
2-[[2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzamide
CID 135996863
N-[(4-chlorophenyl)methyl]-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135888164
N-(4-acetylphenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135425382
N-(2,3-dichlorophenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135425366
3-(naphthalen-1-ylmethylsulfanyl)-4H-1,2,4-triazin-5-one
CID 135764102
ethyl 2-[[2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 135963813
3-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-4H-1,2,4-triazin-5-one
CID 136555771
2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 3521889
3-(sulfanylmethyl)-4H-1,2,4-triazin-5-one
CID 176847697

Frequently Asked Questions

What is the IUPAC name of 2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetate?
The IUPAC name of 2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetate (CID 135784426) is 2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetate.
What is the SMILES notation for 2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetate?
The canonical SMILES for 2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetate is O=C([O-])CSc1nncc(=O)[nH]1.
What is the InChIKey of 2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetate?
The InChIKey is JUYHRDUSOVNGBQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H5N3O3S/c9-3-1-6-8-5(7-3)12-2-4(10)11/h1H,2H2,(H,10,11)(H,7,8,9)/p-1.
What are the key properties of 2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetate?
2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetate has a molecular weight of 186.17 g/mol, XLogP of -1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetate is sourced from PubChem (CID 135784426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).