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

C10H6ClN5OS — CID 82554612

IUPAC3-(2-aminophenyl)-7-chloro-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESNc1ccccc1-c1nnc2sc(Cl)nn2c1=O
InChIInChI=1S/C10H6ClN5OS/c11-9-15-16-8(17)7(13-14-10(16)18-9)5-3-1-2-4-6(5)12/h1-4H,12H2
InChIKeyFYMHIPVDUPVKHJ-UHFFFAOYSA-N
MW279.71 g/mol
LogP1.45
Rot. Bonds1

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

3-(2-aminophenyl)-7-chloro-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 82554612) has the molecular formula C10H6ClN5OS and a molecular weight of 279.71 g/mol. Its IUPAC name is 3-(2-aminophenyl)-7-chloro-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-(2-aminophenyl)-7-chloro-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID82554612
Molecular FormulaC10H6ClN5OS
Molecular Weight279.71 g/mol
Exact Mass279.00
IUPAC Name3-(2-aminophenyl)-7-chloro-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESNc1ccccc1-c1nnc2sc(Cl)nn2c1=O
InChIInChI=1S/C10H6ClN5OS/c11-9-15-16-8(17)7(13-14-10(16)18-9)5-3-1-2-4-6(5)12/h1-4H,12H2
InChIKeyFYMHIPVDUPVKHJ-UHFFFAOYSA-N
XLogP1.45
TPSA86.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.71
LogP ≤ 51.45
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)-7-chloro-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 3-(2-aminophenyl)-7-chloro-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (CID 82554612) is 3-(2-aminophenyl)-7-chloro-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.
What is the SMILES notation for 3-(2-aminophenyl)-7-chloro-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 3-(2-aminophenyl)-7-chloro-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is Nc1ccccc1-c1nnc2sc(Cl)nn2c1=O.
What is the InChIKey of 3-(2-aminophenyl)-7-chloro-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is FYMHIPVDUPVKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClN5OS/c11-9-15-16-8(17)7(13-14-10(16)18-9)5-3-1-2-4-6(5)12/h1-4H,12H2.
What are the key properties of 3-(2-aminophenyl)-7-chloro-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
3-(2-aminophenyl)-7-chloro-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 279.71 g/mol, XLogP of 1.45, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-7-chloro-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 82554612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).