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

C16H19N5OS — CID 82554540

IUPAC7-[2-(3-aminophenyl)ethyl]-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCC(C)(C)c1nnc2sc(CCc3cccc(N)c3)nn2c1=O
InChIInChI=1S/C16H19N5OS/c1-16(2,3)13-14(22)21-15(19-18-13)23-12(20-21)8-7-10-5-4-6-11(17)9-10/h4-6,9H,7-8,17H2,1-3H3
InChIKeyAUBBASCSBQYZJK-UHFFFAOYSA-N
MW329.43 g/mol
LogP2.21
Rot. Bonds3

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

7-[2-(3-aminophenyl)ethyl]-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 82554540) has the molecular formula C16H19N5OS and a molecular weight of 329.43 g/mol. Its IUPAC name is 7-[2-(3-aminophenyl)ethyl]-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-[2-(3-aminophenyl)ethyl]-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID82554540
Molecular FormulaC16H19N5OS
Molecular Weight329.43 g/mol
Exact Mass329.13
IUPAC Name7-[2-(3-aminophenyl)ethyl]-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCC(C)(C)c1nnc2sc(CCc3cccc(N)c3)nn2c1=O
InChIInChI=1S/C16H19N5OS/c1-16(2,3)13-14(22)21-15(19-18-13)23-12(20-21)8-7-10-5-4-6-11(17)9-10/h4-6,9H,7-8,17H2,1-3H3
InChIKeyAUBBASCSBQYZJK-UHFFFAOYSA-N
XLogP2.21
TPSA86.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.21
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

2-({3-Tert-butyl-4-oxo-4H-[1,3,4]thiadiazolo[2,3-C][1,2,4]triazin-7-YL}sulfanyl)-N-(3,5-dimethylphenyl)acetamide
CID 7286736
2-({3-Tert-butyl-4-oxo-4H-[1,3,4]thiadiazolo[2,3-C][1,2,4]triazin-7-YL}sulfanyl)-N-(2,5-dimethylphenyl)acetamide
CID 7286739
7-(4-Aminophenyl)-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 15375329
2-({3-Tert-butyl-4-oxo-4H-[1,3,4]thiadiazolo[2,3-C][1,2,4]triazin-7-YL}sulfanyl)-N-(3-methylphenyl)acetamide
CID 7286731
2-({3-Tert-butyl-4-oxo-4H-[1,3,4]thiadiazolo[2,3-C][1,2,4]triazin-7-YL}sulfanyl)-N-(2,3-dimethylphenyl)acetamide
CID 7286737
3-tert-butyl-7-[(4-methylphenyl)amino]-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 7303390
2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 7519980
2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(4-ethylphenyl)acetamide
CID 7520074
2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(2-ethylphenyl)acetamide
CID 7520075
7-[3-(Dimethylamino)phenyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 8564247
7-(4-aminophenyl)-3-methyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one
CID 28812133
7-(4-aminophenyl)-3-tert-butyl-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 46398770

Frequently Asked Questions

What is the IUPAC name of 7-[2-(3-aminophenyl)ethyl]-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 7-[2-(3-aminophenyl)ethyl]-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (CID 82554540) is 7-[2-(3-aminophenyl)ethyl]-3-tert-butyl-[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-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 7-[2-(3-aminophenyl)ethyl]-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is CC(C)(C)c1nnc2sc(CCc3cccc(N)c3)nn2c1=O.
What is the InChIKey of 7-[2-(3-aminophenyl)ethyl]-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is AUBBASCSBQYZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5OS/c1-16(2,3)13-14(22)21-15(19-18-13)23-12(20-21)8-7-10-5-4-6-11(17)9-10/h4-6,9H,7-8,17H2,1-3H3.
What are the key properties of 7-[2-(3-aminophenyl)ethyl]-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
7-[2-(3-aminophenyl)ethyl]-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 329.43 g/mol, XLogP of 2.21, 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-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 82554540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).