7-amino-3-[(2-amino-4-methylphenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

C12H12N6OS — CID 82554674

IUPAC7-amino-3-[(2-amino-4-methylphenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCc1ccc(Cc2nnc3sc(N)nn3c2=O)c(N)c1
InChIInChI=1S/C12H12N6OS/c1-6-2-3-7(8(13)4-6)5-9-10(19)18-12(16-15-9)20-11(14)17-18/h2-4H,5,13H2,1H3,(H2,14,17)
InChIKeyJHDNDVNCGYQJCR-UHFFFAOYSA-N
MW288.34 g/mol
LogP0.61
Rot. Bonds2

About 7-amino-3-[(2-amino-4-methylphenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

7-amino-3-[(2-amino-4-methylphenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 82554674) has the molecular formula C12H12N6OS and a molecular weight of 288.34 g/mol. Its IUPAC name is 7-amino-3-[(2-amino-4-methylphenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-amino-3-[(2-amino-4-methylphenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID82554674
Molecular FormulaC12H12N6OS
Molecular Weight288.34 g/mol
Exact Mass288.08
IUPAC Name7-amino-3-[(2-amino-4-methylphenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCc1ccc(Cc2nnc3sc(N)nn3c2=O)c(N)c1
InChIInChI=1S/C12H12N6OS/c1-6-2-3-7(8(13)4-6)5-9-10(19)18-12(16-15-9)20-11(14)17-18/h2-4H,5,13H2,1H3,(H2,14,17)
InChIKeyJHDNDVNCGYQJCR-UHFFFAOYSA-N
XLogP0.61
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 50.61
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-amino-3-[(2-aminophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554677
7-(3-aminopropyl)-3-[(4-methylphenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554831
6-[(2-amino-4-methylphenyl)methyl]-8-methyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
CID 82554988
3-[(2,5-dimethylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
CID 39374269
3-benzyl-7-chloro-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554619
2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methylaniline
CID 82275168
3-[(4-ethoxyphenyl)methyl]-7-(methylamino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554635
3-(aminomethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
CID 82468081
3-benzyl-7-butylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 46262336
3-(5-methyl-2-propan-2-ylpyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
CID 23006555
5-[(2-bromo-4-methylphenyl)methyl]-4-methyl-1,3-thiazol-2-amine
CID 43637240
3-[4-(aminomethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
CID 82479405

Frequently Asked Questions

What is the IUPAC name of 7-amino-3-[(2-amino-4-methylphenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 7-amino-3-[(2-amino-4-methylphenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (CID 82554674) is 7-amino-3-[(2-amino-4-methylphenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.
What is the SMILES notation for 7-amino-3-[(2-amino-4-methylphenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 7-amino-3-[(2-amino-4-methylphenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is Cc1ccc(Cc2nnc3sc(N)nn3c2=O)c(N)c1.
What is the InChIKey of 7-amino-3-[(2-amino-4-methylphenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is JHDNDVNCGYQJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6OS/c1-6-2-3-7(8(13)4-6)5-9-10(19)18-12(16-15-9)20-11(14)17-18/h2-4H,5,13H2,1H3,(H2,14,17).
What are the key properties of 7-amino-3-[(2-amino-4-methylphenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
7-amino-3-[(2-amino-4-methylphenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 288.34 g/mol, XLogP of 0.61, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-3-[(2-amino-4-methylphenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 82554674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).