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

C14H13FN4OS — CID 11358610

IUPAC3-tert-butyl-7-(4-fluorophenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCC(C)(C)c1nnc2sc(-c3ccc(F)cc3)nn2c1=O
InChIInChI=1S/C14H13FN4OS/c1-14(2,3)10-12(20)19-13(17-16-10)21-11(18-19)8-4-6-9(15)7-5-8/h4-7H,1-3H3
InChIKeyZRSHJDNJJHFQJZ-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.65
Rot. Bonds1

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

3-tert-butyl-7-(4-fluorophenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 11358610) has the molecular formula C14H13FN4OS and a molecular weight of 304.35 g/mol. Its IUPAC name is 3-tert-butyl-7-(4-fluorophenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-tert-butyl-7-(4-fluorophenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID11358610
Molecular FormulaC14H13FN4OS
Molecular Weight304.35 g/mol
Exact Mass304.08
IUPAC Name3-tert-butyl-7-(4-fluorophenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCC(C)(C)c1nnc2sc(-c3ccc(F)cc3)nn2c1=O
InChIInChI=1S/C14H13FN4OS/c1-14(2,3)10-12(20)19-13(17-16-10)21-11(18-19)8-4-6-9(15)7-5-8/h4-7H,1-3H3
InChIKeyZRSHJDNJJHFQJZ-UHFFFAOYSA-N
XLogP2.65
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-tert-butyl-7-(4-fluorophenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-7-(4-fluorophenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 3-tert-butyl-7-(4-fluorophenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (CID 11358610) is 3-tert-butyl-7-(4-fluorophenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.
What is the SMILES notation for 3-tert-butyl-7-(4-fluorophenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 3-tert-butyl-7-(4-fluorophenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is CC(C)(C)c1nnc2sc(-c3ccc(F)cc3)nn2c1=O.
What is the InChIKey of 3-tert-butyl-7-(4-fluorophenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is ZRSHJDNJJHFQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4OS/c1-14(2,3)10-12(20)19-13(17-16-10)21-11(18-19)8-4-6-9(15)7-5-8/h4-7H,1-3H3.
What are the key properties of 3-tert-butyl-7-(4-fluorophenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
3-tert-butyl-7-(4-fluorophenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 304.35 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-7-(4-fluorophenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 11358610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).