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

C14H13N5O3S — CID 82554552

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

2-[3-[(2-amino-4-methylphenyl)methyl]-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]acetic acid (PubChem CID 82554552) has the molecular formula C14H13N5O3S and a molecular weight of 331.36 g/mol. Its IUPAC name is 2-[3-[(2-amino-4-methylphenyl)methyl]-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[(2-amino-4-methylphenyl)methyl]-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]acetic acid
• PubChem CID: 82554552
• Molecular Formula: C14H13N5O3S
• Molecular Weight: 331.36 g/mol
• Exact Mass: 331.07
• IUPAC Name: 2-[3-[(2-amino-4-methylphenyl)methyl]-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]acetic acid
• SMILES: Cc1ccc(Cc2nnc3sc(CC(=O)O)nn3c2=O)c(N)c1
• InChI: InChI=1S/C14H13N5O3S/c1-7-2-3-8(9(15)4-7)5-10-13(22)19-14(17-16-10)23-11(18-19)6-12(20)21/h2-4H,5-6,15H2,1H3,(H,20,21)
• InChIKey: IBRJBLRSUNNTEG-UHFFFAOYSA-N
• XLogP: 0.65
• TPSA: 123.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	331.36
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-amino-4-methylphenyl)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-amino-4-methylphenyl)methyl]-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]acetic acid (CID 82554552) is 2-[3-[(2-amino-4-methylphenyl)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-amino-4-methylphenyl)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-amino-4-methylphenyl)methyl]-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]acetic acid is Cc1ccc(Cc2nnc3sc(CC(=O)O)nn3c2=O)c(N)c1.

What is the InChIKey of 2-[3-[(2-amino-4-methylphenyl)methyl]-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]acetic acid?

The InChIKey is IBRJBLRSUNNTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O3S/c1-7-2-3-8(9(15)4-7)5-10-13(22)19-14(17-16-10)23-11(18-19)6-12(20)21/h2-4H,5-6,15H2,1H3,(H,20,21).

What are the key properties of 2-[3-[(2-amino-4-methylphenyl)methyl]-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]acetic acid?

2-[3-[(2-amino-4-methylphenyl)methyl]-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]acetic acid has a molecular weight of 331.36 g/mol, XLogP of 0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2-amino-4-methylphenyl)methyl]-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]acetic acid is sourced from PubChem (CID 82554552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).