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

C15H17ClN4S — CID 4876445

IUPAC3-tert-butyl-6-(4-chlorophenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCC1Sc2nnc(C(C)(C)C)n2N=C1c1ccc(Cl)cc1
InChIInChI=1S/C15H17ClN4S/c1-9-12(10-5-7-11(16)8-6-10)19-20-13(15(2,3)4)17-18-14(20)21-9/h5-9H,1-4H3
InChIKeyHLFJUNMWQAPPRN-UHFFFAOYSA-N
MW320.85 g/mol
LogP3.98
Rot. Bonds1

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

3-tert-butyl-6-(4-chlorophenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 4876445) has the molecular formula C15H17ClN4S and a molecular weight of 320.85 g/mol. Its IUPAC name is 3-tert-butyl-6-(4-chlorophenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name3-tert-butyl-6-(4-chlorophenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID4876445
Molecular FormulaC15H17ClN4S
Molecular Weight320.85 g/mol
Exact Mass320.09
IUPAC Name3-tert-butyl-6-(4-chlorophenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCC1Sc2nnc(C(C)(C)C)n2N=C1c1ccc(Cl)cc1
InChIInChI=1S/C15H17ClN4S/c1-9-12(10-5-7-11(16)8-6-10)19-20-13(15(2,3)4)17-18-14(20)21-9/h5-9H,1-4H3
InChIKeyHLFJUNMWQAPPRN-UHFFFAOYSA-N
XLogP3.98
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.85
LogP ≤ 53.98
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-chlorophenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 3-tert-butyl-6-(4-chlorophenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 4876445) is 3-tert-butyl-6-(4-chlorophenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 3-tert-butyl-6-(4-chlorophenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 3-tert-butyl-6-(4-chlorophenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is CC1Sc2nnc(C(C)(C)C)n2N=C1c1ccc(Cl)cc1.
What is the InChIKey of 3-tert-butyl-6-(4-chlorophenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is HLFJUNMWQAPPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4S/c1-9-12(10-5-7-11(16)8-6-10)19-20-13(15(2,3)4)17-18-14(20)21-9/h5-9H,1-4H3.
What are the key properties of 3-tert-butyl-6-(4-chlorophenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
3-tert-butyl-6-(4-chlorophenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 320.85 g/mol, XLogP of 3.98, 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-chlorophenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 4876445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).