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

C13H15N5S — CID 662643

IUPAC6-tert-butyl-3-pyridin-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCC(C)(C)C1=Nn2c(nnc2-c2ccccn2)SC1
InChIInChI=1S/C13H15N5S/c1-13(2,3)10-8-19-12-16-15-11(18(12)17-10)9-6-4-5-7-14-9/h4-7H,8H2,1-3H3
InChIKeyYJNNYDQUGRYYCY-UHFFFAOYSA-N
MW273.36 g/mol
LogP2.70
Rot. Bonds1

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

6-tert-butyl-3-pyridin-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 662643) has the molecular formula C13H15N5S and a molecular weight of 273.36 g/mol. Its IUPAC name is 6-tert-butyl-3-pyridin-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name6-tert-butyl-3-pyridin-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID662643
Molecular FormulaC13H15N5S
Molecular Weight273.36 g/mol
Exact Mass273.10
IUPAC Name6-tert-butyl-3-pyridin-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCC(C)(C)C1=Nn2c(nnc2-c2ccccn2)SC1
InChIInChI=1S/C13H15N5S/c1-13(2,3)10-8-19-12-16-15-11(18(12)17-10)9-6-4-5-7-14-9/h4-7H,8H2,1-3H3
InChIKeyYJNNYDQUGRYYCY-UHFFFAOYSA-N
XLogP2.70
TPSA55.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-pyridin-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 6-tert-butyl-3-pyridin-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 662643) is 6-tert-butyl-3-pyridin-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 6-tert-butyl-3-pyridin-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 6-tert-butyl-3-pyridin-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is CC(C)(C)C1=Nn2c(nnc2-c2ccccn2)SC1.
What is the InChIKey of 6-tert-butyl-3-pyridin-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is YJNNYDQUGRYYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5S/c1-13(2,3)10-8-19-12-16-15-11(18(12)17-10)9-6-4-5-7-14-9/h4-7H,8H2,1-3H3.
What are the key properties of 6-tert-butyl-3-pyridin-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
6-tert-butyl-3-pyridin-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 273.36 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-pyridin-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 662643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).