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

C15H18N4OS — CID 662422

IUPAC6-tert-butyl-3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCOc1ccccc1-c1nnc2n1N=C(C(C)(C)C)CS2
InChIInChI=1S/C15H18N4OS/c1-15(2,3)12-9-21-14-17-16-13(19(14)18-12)10-7-5-6-8-11(10)20-4/h5-8H,9H2,1-4H3
InChIKeyXFECOTAFQNDAHZ-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.31
Rot. Bonds2

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

6-tert-butyl-3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 662422) has the molecular formula C15H18N4OS and a molecular weight of 302.40 g/mol. Its IUPAC name is 6-tert-butyl-3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name6-tert-butyl-3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID662422
Molecular FormulaC15H18N4OS
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC Name6-tert-butyl-3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCOc1ccccc1-c1nnc2n1N=C(C(C)(C)C)CS2
InChIInChI=1S/C15H18N4OS/c1-15(2,3)12-9-21-14-17-16-13(19(14)18-12)10-7-5-6-8-11(10)20-4/h5-8H,9H2,1-4H3
InChIKeyXFECOTAFQNDAHZ-UHFFFAOYSA-N
XLogP3.31
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.31
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-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 6-tert-butyl-3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 662422) is 6-tert-butyl-3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 6-tert-butyl-3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 6-tert-butyl-3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is COc1ccccc1-c1nnc2n1N=C(C(C)(C)C)CS2.
What is the InChIKey of 6-tert-butyl-3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is XFECOTAFQNDAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4OS/c1-15(2,3)12-9-21-14-17-16-13(19(14)18-12)10-7-5-6-8-11(10)20-4/h5-8H,9H2,1-4H3.
What are the key properties of 6-tert-butyl-3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
6-tert-butyl-3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 302.40 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 662422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).