(2S)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]butanoate

C7H8N3O4S- — CID 6983950

IUPAC(2S)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]butanoate
SMILESCC[C@H](Sc1n[nH]c(=O)[nH]c1=O)C(=O)[O-]
InChIInChI=1S/C7H9N3O4S/c1-2-3(6(12)13)15-5-4(11)8-7(14)10-9-5/h3H,2H2,1H3,(H,12,13)(H2,8,10,11,14)/p-1/t3-/m0/s1
InChIKeyNSXPNTAFBWHZPH-VKHMYHEASA-M
MW230.22 g/mol
LogP-1.92
Rot. Bonds4

About (2S)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]butanoate

(2S)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]butanoate (PubChem CID 6983950) has the molecular formula C7H8N3O4S- and a molecular weight of 230.22 g/mol. Its IUPAC name is (2S)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]butanoate.

Molecular Properties

Compound Name(2S)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]butanoate
PubChem CID6983950
Molecular FormulaC7H8N3O4S-
Molecular Weight230.22 g/mol
Exact Mass230.02
IUPAC Name(2S)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]butanoate
SMILESCC[C@H](Sc1n[nH]c(=O)[nH]c1=O)C(=O)[O-]
InChIInChI=1S/C7H9N3O4S/c1-2-3(6(12)13)15-5-4(11)8-7(14)10-9-5/h3H,2H2,1H3,(H,12,13)(H2,8,10,11,14)/p-1/t3-/m0/s1
InChIKeyNSXPNTAFBWHZPH-VKHMYHEASA-M
XLogP-1.92
TPSA118.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 5-1.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]butanoate?
The IUPAC name of (2S)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]butanoate (CID 6983950) is (2S)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]butanoate.
What is the SMILES notation for (2S)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]butanoate?
The canonical SMILES for (2S)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]butanoate is CC[C@H](Sc1n[nH]c(=O)[nH]c1=O)C(=O)[O-].
What is the InChIKey of (2S)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]butanoate?
The InChIKey is NSXPNTAFBWHZPH-VKHMYHEASA-M. The full InChI is InChI=1S/C7H9N3O4S/c1-2-3(6(12)13)15-5-4(11)8-7(14)10-9-5/h3H,2H2,1H3,(H,12,13)(H2,8,10,11,14)/p-1/t3-/m0/s1.
What are the key properties of (2S)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]butanoate?
(2S)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]butanoate has a molecular weight of 230.22 g/mol, XLogP of -1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]butanoate is sourced from PubChem (CID 6983950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).