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

C13H13N5OS — CID 82554541

IUPAC7-[2-(3-aminophenyl)ethyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCc1nnc2sc(CCc3cccc(N)c3)nn2c1=O
InChIInChI=1S/C13H13N5OS/c1-8-12(19)18-13(16-15-8)20-11(17-18)6-5-9-3-2-4-10(14)7-9/h2-4,7H,5-6,14H2,1H3
InChIKeyOCWPEKXIAMMCBI-UHFFFAOYSA-N
MW287.35 g/mol
LogP1.22
Rot. Bonds3

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

7-[2-(3-aminophenyl)ethyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 82554541) has the molecular formula C13H13N5OS and a molecular weight of 287.35 g/mol. Its IUPAC name is 7-[2-(3-aminophenyl)ethyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-[2-(3-aminophenyl)ethyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID82554541
Molecular FormulaC13H13N5OS
Molecular Weight287.35 g/mol
Exact Mass287.08
IUPAC Name7-[2-(3-aminophenyl)ethyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCc1nnc2sc(CCc3cccc(N)c3)nn2c1=O
InChIInChI=1S/C13H13N5OS/c1-8-12(19)18-13(16-15-8)20-11(17-18)6-5-9-3-2-4-10(14)7-9/h2-4,7H,5-6,14H2,1H3
InChIKeyOCWPEKXIAMMCBI-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': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-Methyl-7-[(3-nitrophenyl)methylsulfanyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 7202454
7-[4-(dimethylamino)phenyl]-3-methyl-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 8056536
2-ethyl-N-(3-ethylphenyl)-7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-sulfonamide
CID 15990065
N-{3-[3-acetyl-5-(acetylamino)-2-methyl-2,3-dihydro-1,3,4-thiadiazol-2-yl]phenyl}acetamide
CID 2883802
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
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
2-(3-Aminophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 20278907
2-(3-Aminophenyl)-7-(2,3-dihydropyridin-4-yl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 141405553
N-[3-[(2S)-5-acetamido-3-acetyl-2-methyl-1,3,4-thiadiazol-2-yl]phenyl]acetamide
CID 839520
N-[3-[(2R)-5-acetamido-3-acetyl-2-methyl-1,3,4-thiadiazol-2-yl]phenyl]acetamide
CID 839521
N-(2-ethylphenyl)-2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide
CID 7519928

Frequently Asked Questions

What is the IUPAC name of 7-[2-(3-aminophenyl)ethyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 7-[2-(3-aminophenyl)ethyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (CID 82554541) is 7-[2-(3-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-(3-aminophenyl)ethyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 7-[2-(3-aminophenyl)ethyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is Cc1nnc2sc(CCc3cccc(N)c3)nn2c1=O.
What is the InChIKey of 7-[2-(3-aminophenyl)ethyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is OCWPEKXIAMMCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5OS/c1-8-12(19)18-13(16-15-8)20-11(17-18)6-5-9-3-2-4-10(14)7-9/h2-4,7H,5-6,14H2,1H3.
What are the key properties of 7-[2-(3-aminophenyl)ethyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
7-[2-(3-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-(3-aminophenyl)ethyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 82554541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).