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

C14H15ClN4S — CID 934038

IUPAC6-tert-butyl-3-(2-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCC(C)(C)C1=Nn2c(nnc2-c2ccccc2Cl)SC1
InChIInChI=1S/C14H15ClN4S/c1-14(2,3)11-8-20-13-17-16-12(19(13)18-11)9-6-4-5-7-10(9)15/h4-7H,8H2,1-3H3
InChIKeyKWFBAOFHQNDVIL-UHFFFAOYSA-N
MW306.82 g/mol
LogP3.95
Rot. Bonds1

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

6-tert-butyl-3-(2-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 934038) has the molecular formula C14H15ClN4S and a molecular weight of 306.82 g/mol. Its IUPAC name is 6-tert-butyl-3-(2-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name6-tert-butyl-3-(2-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID934038
Molecular FormulaC14H15ClN4S
Molecular Weight306.82 g/mol
Exact Mass306.07
IUPAC Name6-tert-butyl-3-(2-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCC(C)(C)C1=Nn2c(nnc2-c2ccccc2Cl)SC1
InChIInChI=1S/C14H15ClN4S/c1-14(2,3)11-8-20-13-17-16-12(19(13)18-11)9-6-4-5-7-10(9)15/h4-7H,8H2,1-3H3
InChIKeyKWFBAOFHQNDVIL-UHFFFAOYSA-N
XLogP3.95
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.82
LogP ≤ 53.95
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-(2-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 6-tert-butyl-3-(2-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 934038) is 6-tert-butyl-3-(2-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 6-tert-butyl-3-(2-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 6-tert-butyl-3-(2-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is CC(C)(C)C1=Nn2c(nnc2-c2ccccc2Cl)SC1.
What is the InChIKey of 6-tert-butyl-3-(2-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is KWFBAOFHQNDVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4S/c1-14(2,3)11-8-20-13-17-16-12(19(13)18-11)9-6-4-5-7-10(9)15/h4-7H,8H2,1-3H3.
What are the key properties of 6-tert-butyl-3-(2-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
6-tert-butyl-3-(2-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 306.82 g/mol, XLogP of 3.95, 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-(2-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 934038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).