7-(2-aminoethyl)-3-(2-aminophenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

C12H12N6OS — CID 82554897

IUPAC7-(2-aminoethyl)-3-(2-aminophenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESNCCc1nn2c(=O)c(-c3ccccc3N)nnc2s1
InChIInChI=1S/C12H12N6OS/c13-6-5-9-17-18-11(19)10(15-16-12(18)20-9)7-3-1-2-4-8(7)14/h1-4H,5-6,13-14H2
InChIKeyMEVCRNNBUMDBJQ-UHFFFAOYSA-N
MW288.34 g/mol
LogP0.30
Rot. Bonds3

About 7-(2-aminoethyl)-3-(2-aminophenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

7-(2-aminoethyl)-3-(2-aminophenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 82554897) has the molecular formula C12H12N6OS and a molecular weight of 288.34 g/mol. Its IUPAC name is 7-(2-aminoethyl)-3-(2-aminophenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-(2-aminoethyl)-3-(2-aminophenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID82554897
Molecular FormulaC12H12N6OS
Molecular Weight288.34 g/mol
Exact Mass288.08
IUPAC Name7-(2-aminoethyl)-3-(2-aminophenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESNCCc1nn2c(=O)c(-c3ccccc3N)nnc2s1
InChIInChI=1S/C12H12N6OS/c13-6-5-9-17-18-11(19)10(15-16-12(18)20-9)7-3-1-2-4-8(7)14/h1-4H,5-6,13-14H2
InChIKeyMEVCRNNBUMDBJQ-UHFFFAOYSA-N
XLogP0.30
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 50.30
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-(3-aminopropyl)-3-(4-methoxyphenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554843
2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethanamine
CID 28812164
7-(3-aminopropyl)-3-[(4-methylphenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554831
3-(3-benzyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)propanoic acid
CID 82554751
2-[3-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanamine
CID 28912017
7-(aminomethyl)-3-(4-propan-2-yloxyphenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554854
3-phenyl-7-pyridin-4-yl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 6472760
7-(4-methylphenyl)-3-phenyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 11840667
7-[(4-methylphenoxy)methyl]-3-phenyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 11840669
2-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]ethanamine
CID 114352052
7-amino-3-[(2-aminophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554677
2-[3-(2-methoxyethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
CID 82048226

Frequently Asked Questions

What is the IUPAC name of 7-(2-aminoethyl)-3-(2-aminophenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 7-(2-aminoethyl)-3-(2-aminophenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (CID 82554897) is 7-(2-aminoethyl)-3-(2-aminophenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.
What is the SMILES notation for 7-(2-aminoethyl)-3-(2-aminophenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 7-(2-aminoethyl)-3-(2-aminophenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is NCCc1nn2c(=O)c(-c3ccccc3N)nnc2s1.
What is the InChIKey of 7-(2-aminoethyl)-3-(2-aminophenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is MEVCRNNBUMDBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6OS/c13-6-5-9-17-18-11(19)10(15-16-12(18)20-9)7-3-1-2-4-8(7)14/h1-4H,5-6,13-14H2.
What are the key properties of 7-(2-aminoethyl)-3-(2-aminophenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
7-(2-aminoethyl)-3-(2-aminophenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 288.34 g/mol, XLogP of 0.30, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-aminoethyl)-3-(2-aminophenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 82554897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).