4-[[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetyl]amino]benzoic acid

C12H10N4O5S — CID 2390425

IUPAC4-[[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetyl]amino]benzoic acid
SMILESO=C(CSc1n[nH]c(=O)[nH]c1=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H10N4O5S/c17-8(5-22-10-9(18)14-12(21)16-15-10)13-7-3-1-6(2-4-7)11(19)20/h1-4H,5H2,(H,13,17)(H,19,20)(H2,14,16,18,21)
InChIKeyNNVCPSGPLJNJIS-UHFFFAOYSA-N
MW322.30 g/mol
LogP-0.11
Rot. Bonds5

About 4-[[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetyl]amino]benzoic acid

4-[[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetyl]amino]benzoic acid (PubChem CID 2390425) has the molecular formula C12H10N4O5S and a molecular weight of 322.30 g/mol. Its IUPAC name is 4-[[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetyl]amino]benzoic acid
PubChem CID2390425
Molecular FormulaC12H10N4O5S
Molecular Weight322.30 g/mol
Exact Mass322.04
IUPAC Name4-[[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetyl]amino]benzoic acid
SMILESO=C(CSc1n[nH]c(=O)[nH]c1=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H10N4O5S/c17-8(5-22-10-9(18)14-12(21)16-15-10)13-7-3-1-6(2-4-7)11(19)20/h1-4H,5H2,(H,13,17)(H,19,20)(H2,14,16,18,21)
InChIKeyNNVCPSGPLJNJIS-UHFFFAOYSA-N
XLogP-0.11
TPSA145.01 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.30
LogP ≤ 5-0.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetyl]amino]benzoic acid (CID 2390425) is 4-[[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetyl]amino]benzoic acid is O=C(CSc1n[nH]c(=O)[nH]c1=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetyl]amino]benzoic acid?
The InChIKey is NNVCPSGPLJNJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O5S/c17-8(5-22-10-9(18)14-12(21)16-15-10)13-7-3-1-6(2-4-7)11(19)20/h1-4H,5H2,(H,13,17)(H,19,20)(H2,14,16,18,21).
What are the key properties of 4-[[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetyl]amino]benzoic acid?
4-[[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetyl]amino]benzoic acid has a molecular weight of 322.30 g/mol, XLogP of -0.11, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 2390425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).