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

C13H11N5O3S — CID 82554553

IUPAC2-[3-[(2-aminophenyl)methyl]-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]acetic acid
SMILESNc1ccccc1Cc1nnc2sc(CC(=O)O)nn2c1=O
InChIInChI=1S/C13H11N5O3S/c14-8-4-2-1-3-7(8)5-9-12(21)18-13(16-15-9)22-10(17-18)6-11(19)20/h1-4H,5-6,14H2,(H,19,20)
InChIKeyBTJYWOVRTFVKNL-UHFFFAOYSA-N
MW317.33 g/mol
LogP0.35
Rot. Bonds4

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

2-[3-[(2-aminophenyl)methyl]-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]acetic acid (PubChem CID 82554553) has the molecular formula C13H11N5O3S and a molecular weight of 317.33 g/mol. Its IUPAC name is 2-[3-[(2-aminophenyl)methyl]-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(2-aminophenyl)methyl]-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]acetic acid
PubChem CID82554553
Molecular FormulaC13H11N5O3S
Molecular Weight317.33 g/mol
Exact Mass317.06
IUPAC Name2-[3-[(2-aminophenyl)methyl]-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]acetic acid
SMILESNc1ccccc1Cc1nnc2sc(CC(=O)O)nn2c1=O
InChIInChI=1S/C13H11N5O3S/c14-8-4-2-1-3-7(8)5-9-12(21)18-13(16-15-9)22-10(17-18)6-11(19)20/h1-4H,5-6,14H2,(H,19,20)
InChIKeyBTJYWOVRTFVKNL-UHFFFAOYSA-N
XLogP0.35
TPSA123.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-[2-(3-Aminophenyl)ethyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554541
7-[2-(4-Aminophenyl)ethyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554544
2-[3-[(2-Amino-4-methylphenyl)methyl]-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]acetic acid
CID 82554552
2-[3-(2-Aminophenyl)-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]acetic acid
CID 82554555
3-[(2-Amino-4-methylphenyl)methyl]-7-chloro-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554606
3-[(2-Aminophenyl)methyl]-7-chloro-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554609
3-[(2-Aminophenyl)methyl]-7-(methylamino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554643
7-Amino-3-[(2-amino-4-methylphenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554674
7-Amino-3-[(2-aminophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554677
7-Amino-3-(2-aminophenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554680
3-[(2-Amino-4-methylphenyl)methyl]-7-methylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554703
3-[(2-Aminophenyl)methyl]-7-methylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554705

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-aminophenyl)methyl]-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)methyl]-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]acetic acid (CID 82554553) is 2-[3-[(2-aminophenyl)methyl]-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)methyl]-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)methyl]-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]acetic acid is Nc1ccccc1Cc1nnc2sc(CC(=O)O)nn2c1=O.
What is the InChIKey of 2-[3-[(2-aminophenyl)methyl]-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]acetic acid?
The InChIKey is BTJYWOVRTFVKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O3S/c14-8-4-2-1-3-7(8)5-9-12(21)18-13(16-15-9)22-10(17-18)6-11(19)20/h1-4H,5-6,14H2,(H,19,20).
What are the key properties of 2-[3-[(2-aminophenyl)methyl]-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]acetic acid?
2-[3-[(2-aminophenyl)methyl]-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]acetic acid has a molecular weight of 317.33 g/mol, XLogP of 0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-aminophenyl)methyl]-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]acetic acid is sourced from PubChem (CID 82554553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).