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

C13H13N5OS — CID 82554544

IUPAC7-[2-(4-aminophenyl)ethyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCc1nnc2sc(CCc3ccc(N)cc3)nn2c1=O
InChIInChI=1S/C13H13N5OS/c1-8-12(19)18-13(16-15-8)20-11(17-18)7-4-9-2-5-10(14)6-3-9/h2-3,5-6H,4,7,14H2,1H3
InChIKeySUAUNBDECSDRPY-UHFFFAOYSA-N
MW287.35 g/mol
LogP1.22
Rot. Bonds3

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

7-[2-(4-aminophenyl)ethyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 82554544) has the molecular formula C13H13N5OS and a molecular weight of 287.35 g/mol. Its IUPAC name is 7-[2-(4-aminophenyl)ethyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-[2-(4-aminophenyl)ethyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID82554544
Molecular FormulaC13H13N5OS
Molecular Weight287.35 g/mol
Exact Mass287.08
IUPAC Name7-[2-(4-aminophenyl)ethyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCc1nnc2sc(CCc3ccc(N)cc3)nn2c1=O
InChIInChI=1S/C13H13N5OS/c1-8-12(19)18-13(16-15-8)20-11(17-18)7-4-9-2-5-10(14)6-3-9/h2-3,5-6H,4,7,14H2,1H3
InChIKeySUAUNBDECSDRPY-UHFFFAOYSA-N
XLogP1.22
TPSA86.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.35
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

7-[4-(dimethylamino)phenyl]-3-methyl-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 8056536
3-Methyl-7-[(4-nitrophenyl)methylsulfanyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 7202444
2-((4-amino-6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)thio)-N-(4-ethylphenyl)acetamide
CID 7196640
2-ethyl-N-(4-ethylphenyl)-7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-sulfonamide
CID 15990061
N-[4-Acetyl-5-(4-acetamidophenyl)-5-methyl-4,5-dihydro-1,3,4-thiadiazol-2-YL]acetamide
CID 4198372
2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 7197227
N-(4-Ethylphenyl)-2-({3-methyl-4-oxo-4H-[1,3,4]thiadiazolo[2,3-C][1,2,4]triazin-7-YL}sulfanyl)acetamide
CID 7202423
N-(4-Butylphenyl)-2-({3-methyl-4-oxo-4H-[1,3,4]thiadiazolo[2,3-C][1,2,4]triazin-7-YL}sulfanyl)acetamide
CID 7202424
N-[4-(3-methyl-4-oxo-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-7-yl)phenyl]acetamide
CID 16380026
N-[4-(3-methyl-4-oxo-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-7-yl)phenyl]propanamide
CID 16380027
3-Methyl-7-(4-methylanilino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 13063072
7-(4-Aminophenyl)-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 15375329

Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-aminophenyl)ethyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 7-[2-(4-aminophenyl)ethyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (CID 82554544) is 7-[2-(4-aminophenyl)ethyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.
What is the SMILES notation for 7-[2-(4-aminophenyl)ethyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 7-[2-(4-aminophenyl)ethyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is Cc1nnc2sc(CCc3ccc(N)cc3)nn2c1=O.
What is the InChIKey of 7-[2-(4-aminophenyl)ethyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is SUAUNBDECSDRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5OS/c1-8-12(19)18-13(16-15-8)20-11(17-18)7-4-9-2-5-10(14)6-3-9/h2-3,5-6H,4,7,14H2,1H3.
What are the key properties of 7-[2-(4-aminophenyl)ethyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
7-[2-(4-aminophenyl)ethyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 287.35 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-aminophenyl)ethyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 82554544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).