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

C14H16N4S — CID 933181

IUPAC6-tert-butyl-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCC(C)(C)C1=Nn2c(nnc2-c2ccccc2)SC1
InChIInChI=1S/C14H16N4S/c1-14(2,3)11-9-19-13-16-15-12(18(13)17-11)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyHFQCWXSBSSZQNC-UHFFFAOYSA-N
MW272.38 g/mol
LogP3.30
Rot. Bonds1

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

6-tert-butyl-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 933181) has the molecular formula C14H16N4S and a molecular weight of 272.38 g/mol. Its IUPAC name is 6-tert-butyl-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name6-tert-butyl-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID933181
Molecular FormulaC14H16N4S
Molecular Weight272.38 g/mol
Exact Mass272.11
IUPAC Name6-tert-butyl-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCC(C)(C)C1=Nn2c(nnc2-c2ccccc2)SC1
InChIInChI=1S/C14H16N4S/c1-14(2,3)11-9-19-13-16-15-12(18(13)17-11)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyHFQCWXSBSSZQNC-UHFFFAOYSA-N
XLogP3.30
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 6-tert-butyl-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 933181) is 6-tert-butyl-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 6-tert-butyl-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 6-tert-butyl-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is CC(C)(C)C1=Nn2c(nnc2-c2ccccc2)SC1.
What is the InChIKey of 6-tert-butyl-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is HFQCWXSBSSZQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4S/c1-14(2,3)11-9-19-13-16-15-12(18(13)17-11)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3.
What are the key properties of 6-tert-butyl-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
6-tert-butyl-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 272.38 g/mol, XLogP of 3.30, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 933181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).