3-tert-butyl-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C14H15FN4S — CID 34637456

IUPAC3-tert-butyl-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCC(C)(C)c1nnc2n1N=C(c1ccc(F)cc1)CS2
InChIInChI=1S/C14H15FN4S/c1-14(2,3)12-16-17-13-19(12)18-11(8-20-13)9-4-6-10(15)7-5-9/h4-7H,8H2,1-3H3
InChIKeyIFWIUNBCWSUCKP-UHFFFAOYSA-N
MW290.37 g/mol
LogP3.07
Rot. Bonds1

About 3-tert-butyl-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

3-tert-butyl-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 34637456) has the molecular formula C14H15FN4S and a molecular weight of 290.37 g/mol. Its IUPAC name is 3-tert-butyl-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name3-tert-butyl-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID34637456
Molecular FormulaC14H15FN4S
Molecular Weight290.37 g/mol
Exact Mass290.10
IUPAC Name3-tert-butyl-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCC(C)(C)c1nnc2n1N=C(c1ccc(F)cc1)CS2
InChIInChI=1S/C14H15FN4S/c1-14(2,3)12-16-17-13-19(12)18-11(8-20-13)9-4-6-10(15)7-5-9/h4-7H,8H2,1-3H3
InChIKeyIFWIUNBCWSUCKP-UHFFFAOYSA-N
XLogP3.07
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 3-tert-butyl-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 34637456) is 3-tert-butyl-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 3-tert-butyl-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 3-tert-butyl-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is CC(C)(C)c1nnc2n1N=C(c1ccc(F)cc1)CS2.
What is the InChIKey of 3-tert-butyl-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is IFWIUNBCWSUCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4S/c1-14(2,3)12-16-17-13-19(12)18-11(8-20-13)9-4-6-10(15)7-5-9/h4-7H,8H2,1-3H3.
What are the key properties of 3-tert-butyl-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
3-tert-butyl-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 290.37 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 34637456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).