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

C12H11N5OS — CID 82554542

IUPAC7-[2-(3-aminophenyl)ethyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESNc1cccc(CCc2nn3c(=O)cnnc3s2)c1
InChIInChI=1S/C12H11N5OS/c13-9-3-1-2-8(6-9)4-5-10-16-17-11(18)7-14-15-12(17)19-10/h1-3,6-7H,4-5,13H2
InChIKeyLAEVYGURKNUTRF-UHFFFAOYSA-N
MW273.32 g/mol
LogP0.91
Rot. Bonds3

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

7-[2-(3-aminophenyl)ethyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 82554542) has the molecular formula C12H11N5OS and a molecular weight of 273.32 g/mol. Its IUPAC name is 7-[2-(3-aminophenyl)ethyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-[2-(3-aminophenyl)ethyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID82554542
Molecular FormulaC12H11N5OS
Molecular Weight273.32 g/mol
Exact Mass273.07
IUPAC Name7-[2-(3-aminophenyl)ethyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESNc1cccc(CCc2nn3c(=O)cnnc3s2)c1
InChIInChI=1S/C12H11N5OS/c13-9-3-1-2-8(6-9)4-5-10-16-17-11(18)7-14-15-12(17)19-10/h1-3,6-7H,4-5,13H2
InChIKeyLAEVYGURKNUTRF-UHFFFAOYSA-N
XLogP0.91
TPSA86.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 50.91
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 7-[2-(3-aminophenyl)ethyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 7-[2-(3-aminophenyl)ethyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (CID 82554542) is 7-[2-(3-aminophenyl)ethyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.
What is the SMILES notation for 7-[2-(3-aminophenyl)ethyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 7-[2-(3-aminophenyl)ethyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is Nc1cccc(CCc2nn3c(=O)cnnc3s2)c1.
What is the InChIKey of 7-[2-(3-aminophenyl)ethyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is LAEVYGURKNUTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5OS/c13-9-3-1-2-8(6-9)4-5-10-16-17-11(18)7-14-15-12(17)19-10/h1-3,6-7H,4-5,13H2.
What are the key properties of 7-[2-(3-aminophenyl)ethyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
7-[2-(3-aminophenyl)ethyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 273.32 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(3-aminophenyl)ethyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 82554542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).