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

C11H10N6OS — CID 82554677

IUPAC7-amino-3-[(2-aminophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESNc1nn2c(=O)c(Cc3ccccc3N)nnc2s1
InChIInChI=1S/C11H10N6OS/c12-7-4-2-1-3-6(7)5-8-9(18)17-11(15-14-8)19-10(13)16-17/h1-4H,5,12H2,(H2,13,16)
InChIKeyLESFBPZQMNLXHH-UHFFFAOYSA-N
MW274.31 g/mol
LogP0.30
Rot. Bonds2

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

7-amino-3-[(2-aminophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 82554677) has the molecular formula C11H10N6OS and a molecular weight of 274.31 g/mol. Its IUPAC name is 7-amino-3-[(2-aminophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-amino-3-[(2-aminophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID82554677
Molecular FormulaC11H10N6OS
Molecular Weight274.31 g/mol
Exact Mass274.06
IUPAC Name7-amino-3-[(2-aminophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESNc1nn2c(=O)c(Cc3ccccc3N)nnc2s1
InChIInChI=1S/C11H10N6OS/c12-7-4-2-1-3-6(7)5-8-9(18)17-11(15-14-8)19-10(13)16-17/h1-4H,5,12H2,(H2,13,16)
InChIKeyLESFBPZQMNLXHH-UHFFFAOYSA-N
XLogP0.30
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
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-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-hydroxyethyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 130017325
3-benzyl-7-chloro-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554619
3-(3-benzyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)propanoic acid
CID 82554751
3-benzyl-7-butylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 46262336
2-[6-[(2-aminophenyl)methyl]-7-oxo-[1,2,4]triazolo[4,3-b][1,2,4]triazin-8-yl]acetic acid
CID 82555054
2-[2-(6-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)ethyl]aniline
CID 82484121
7-(3-aminopropyl)-3-[(4-methylphenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554831
7-(2-aminoethyl)-3-(2-aminophenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554897
3-benzyl-7-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 7519960
3-[(4-ethoxyphenyl)methyl]-7-(methylamino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554635
3-[2-(2-methoxyphenoxy)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
CID 39397517

Frequently Asked Questions

What is the IUPAC name of 7-amino-3-[(2-aminophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 7-amino-3-[(2-aminophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (CID 82554677) is 7-amino-3-[(2-aminophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.
What is the SMILES notation for 7-amino-3-[(2-aminophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 7-amino-3-[(2-aminophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is Nc1nn2c(=O)c(Cc3ccccc3N)nnc2s1.
What is the InChIKey of 7-amino-3-[(2-aminophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is LESFBPZQMNLXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N6OS/c12-7-4-2-1-3-6(7)5-8-9(18)17-11(15-14-8)19-10(13)16-17/h1-4H,5,12H2,(H2,13,16).
What are the key properties of 7-amino-3-[(2-aminophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
7-amino-3-[(2-aminophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 274.31 g/mol, XLogP of 0.30, 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-aminophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 82554677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).