2-[3-(2-aminophenyl)-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]acetic acid

C12H9N5O3S — CID 82554555

IUPAC2-[3-(2-aminophenyl)-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]acetic acid
SMILESNc1ccccc1-c1nnc2sc(CC(=O)O)nn2c1=O
InChIInChI=1S/C12H9N5O3S/c13-7-4-2-1-3-6(7)10-11(20)17-12(15-14-10)21-8(16-17)5-9(18)19/h1-4H,5,13H2,(H,18,19)
InChIKeyIFSKVURYTRKRSP-UHFFFAOYSA-N
MW303.30 g/mol
LogP0.42
Rot. Bonds3

About 2-[3-(2-aminophenyl)-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]acetic acid

2-[3-(2-aminophenyl)-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]acetic acid (PubChem CID 82554555) has the molecular formula C12H9N5O3S and a molecular weight of 303.30 g/mol. Its IUPAC name is 2-[3-(2-aminophenyl)-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(2-aminophenyl)-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]acetic acid
PubChem CID82554555
Molecular FormulaC12H9N5O3S
Molecular Weight303.30 g/mol
Exact Mass303.04
IUPAC Name2-[3-(2-aminophenyl)-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]acetic acid
SMILESNc1ccccc1-c1nnc2sc(CC(=O)O)nn2c1=O
InChIInChI=1S/C12H9N5O3S/c13-7-4-2-1-3-6(7)10-11(20)17-12(15-14-10)21-8(16-17)5-9(18)19/h1-4H,5,13H2,(H,18,19)
InChIKeyIFSKVURYTRKRSP-UHFFFAOYSA-N
XLogP0.42
TPSA123.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.30
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-aminophenyl)-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]acetic acid?
The IUPAC name of 2-[3-(2-aminophenyl)-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]acetic acid (CID 82554555) is 2-[3-(2-aminophenyl)-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]acetic acid.
What is the SMILES notation for 2-[3-(2-aminophenyl)-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]acetic acid?
The canonical SMILES for 2-[3-(2-aminophenyl)-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]acetic acid is Nc1ccccc1-c1nnc2sc(CC(=O)O)nn2c1=O.
What is the InChIKey of 2-[3-(2-aminophenyl)-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]acetic acid?
The InChIKey is IFSKVURYTRKRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O3S/c13-7-4-2-1-3-6(7)10-11(20)17-12(15-14-10)21-8(16-17)5-9(18)19/h1-4H,5,13H2,(H,18,19).
What are the key properties of 2-[3-(2-aminophenyl)-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]acetic acid?
2-[3-(2-aminophenyl)-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]acetic acid has a molecular weight of 303.30 g/mol, XLogP of 0.42, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-aminophenyl)-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]acetic acid is sourced from PubChem (CID 82554555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).