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

C16H19N5OS — CID 82554543

IUPAC7-[2-(4-aminophenyl)ethyl]-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCC(C)(C)c1nnc2sc(CCc3ccc(N)cc3)nn2c1=O
InChIInChI=1S/C16H19N5OS/c1-16(2,3)13-14(22)21-15(19-18-13)23-12(20-21)9-6-10-4-7-11(17)8-5-10/h4-5,7-8H,6,9,17H2,1-3H3
InChIKeyVKDIXDXHOOZPLU-UHFFFAOYSA-N
MW329.43 g/mol
LogP2.21
Rot. Bonds3

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

7-[2-(4-aminophenyl)ethyl]-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 82554543) has the molecular formula C16H19N5OS and a molecular weight of 329.43 g/mol. Its IUPAC name is 7-[2-(4-aminophenyl)ethyl]-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-[2-(4-aminophenyl)ethyl]-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID82554543
Molecular FormulaC16H19N5OS
Molecular Weight329.43 g/mol
Exact Mass329.13
IUPAC Name7-[2-(4-aminophenyl)ethyl]-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCC(C)(C)c1nnc2sc(CCc3ccc(N)cc3)nn2c1=O
InChIInChI=1S/C16H19N5OS/c1-16(2,3)13-14(22)21-15(19-18-13)23-12(20-21)9-6-10-4-7-11(17)8-5-10/h4-5,7-8H,6,9,17H2,1-3H3
InChIKeyVKDIXDXHOOZPLU-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': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-aminophenyl)ethyl]-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 7-[2-(4-aminophenyl)ethyl]-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (CID 82554543) is 7-[2-(4-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-(4-aminophenyl)ethyl]-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 7-[2-(4-aminophenyl)ethyl]-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is CC(C)(C)c1nnc2sc(CCc3ccc(N)cc3)nn2c1=O.
What is the InChIKey of 7-[2-(4-aminophenyl)ethyl]-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is VKDIXDXHOOZPLU-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)9-6-10-4-7-11(17)8-5-10/h4-5,7-8H,6,9,17H2,1-3H3.
What are the key properties of 7-[2-(4-aminophenyl)ethyl]-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
7-[2-(4-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-(4-aminophenyl)ethyl]-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 82554543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).