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

C14H14Cl2N4S — CID 866338

IUPAC6-tert-butyl-3-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCC(C)(C)C1=Nn2c(nnc2-c2ccc(Cl)cc2Cl)SC1
InChIInChI=1S/C14H14Cl2N4S/c1-14(2,3)11-7-21-13-18-17-12(20(13)19-11)9-5-4-8(15)6-10(9)16/h4-6H,7H2,1-3H3
InChIKeyADZHPLGIUTZFIS-UHFFFAOYSA-N
MW341.27 g/mol
LogP4.61
Rot. Bonds1

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

6-tert-butyl-3-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 866338) has the molecular formula C14H14Cl2N4S and a molecular weight of 341.27 g/mol. Its IUPAC name is 6-tert-butyl-3-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name6-tert-butyl-3-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID866338
Molecular FormulaC14H14Cl2N4S
Molecular Weight341.27 g/mol
Exact Mass340.03
IUPAC Name6-tert-butyl-3-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCC(C)(C)C1=Nn2c(nnc2-c2ccc(Cl)cc2Cl)SC1
InChIInChI=1S/C14H14Cl2N4S/c1-14(2,3)11-7-21-13-18-17-12(20(13)19-11)9-5-4-8(15)6-10(9)16/h4-6H,7H2,1-3H3
InChIKeyADZHPLGIUTZFIS-UHFFFAOYSA-N
XLogP4.61
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.27
LogP ≤ 54.61
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-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 6-tert-butyl-3-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 866338) is 6-tert-butyl-3-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 6-tert-butyl-3-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 6-tert-butyl-3-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is CC(C)(C)C1=Nn2c(nnc2-c2ccc(Cl)cc2Cl)SC1.
What is the InChIKey of 6-tert-butyl-3-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is ADZHPLGIUTZFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N4S/c1-14(2,3)11-7-21-13-18-17-12(20(13)19-11)9-5-4-8(15)6-10(9)16/h4-6H,7H2,1-3H3.
What are the key properties of 6-tert-butyl-3-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
6-tert-butyl-3-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 341.27 g/mol, XLogP of 4.61, 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-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 866338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).