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

C11H8ClN5OS — CID 82554609

IUPAC3-[(2-aminophenyl)methyl]-7-chloro-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESNc1ccccc1Cc1nnc2sc(Cl)nn2c1=O
InChIInChI=1S/C11H8ClN5OS/c12-10-16-17-9(18)8(14-15-11(17)19-10)5-6-3-1-2-4-7(6)13/h1-4H,5,13H2
InChIKeyCAVBTECHSHIZRA-UHFFFAOYSA-N
MW293.74 g/mol
LogP1.37
Rot. Bonds2

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

3-[(2-aminophenyl)methyl]-7-chloro-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 82554609) has the molecular formula C11H8ClN5OS and a molecular weight of 293.74 g/mol. Its IUPAC name is 3-[(2-aminophenyl)methyl]-7-chloro-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-[(2-aminophenyl)methyl]-7-chloro-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID82554609
Molecular FormulaC11H8ClN5OS
Molecular Weight293.74 g/mol
Exact Mass293.01
IUPAC Name3-[(2-aminophenyl)methyl]-7-chloro-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESNc1ccccc1Cc1nnc2sc(Cl)nn2c1=O
InChIInChI=1S/C11H8ClN5OS/c12-10-16-17-9(18)8(14-15-11(17)19-10)5-6-3-1-2-4-7(6)13/h1-4H,5,13H2
InChIKeyCAVBTECHSHIZRA-UHFFFAOYSA-N
XLogP1.37
TPSA86.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.74
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-aminophenyl)methyl]-7-chloro-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 3-[(2-aminophenyl)methyl]-7-chloro-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (CID 82554609) is 3-[(2-aminophenyl)methyl]-7-chloro-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.
What is the SMILES notation for 3-[(2-aminophenyl)methyl]-7-chloro-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 3-[(2-aminophenyl)methyl]-7-chloro-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is Nc1ccccc1Cc1nnc2sc(Cl)nn2c1=O.
What is the InChIKey of 3-[(2-aminophenyl)methyl]-7-chloro-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is CAVBTECHSHIZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN5OS/c12-10-16-17-9(18)8(14-15-11(17)19-10)5-6-3-1-2-4-7(6)13/h1-4H,5,13H2.
What are the key properties of 3-[(2-aminophenyl)methyl]-7-chloro-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
3-[(2-aminophenyl)methyl]-7-chloro-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 293.74 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-aminophenyl)methyl]-7-chloro-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 82554609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).