tert-butyl 8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate

C14H20N6O2S — CID 118306385

IUPACtert-butyl 8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
SMILESCc1nsc(-c2nnc3n2CCN(C(=O)OC(C)(C)C)C3C)n1
InChIInChI=1S/C14H20N6O2S/c1-8-10-16-17-11(12-15-9(2)18-23-12)20(10)7-6-19(8)13(21)22-14(3,4)5/h8H,6-7H2,1-5H3
InChIKeyYPGPEKQJPUMUNS-UHFFFAOYSA-N
MW336.42 g/mol
LogP2.42
Rot. Bonds1

About tert-butyl 8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate

tert-butyl 8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate (PubChem CID 118306385) has the molecular formula C14H20N6O2S and a molecular weight of 336.42 g/mol. Its IUPAC name is tert-butyl 8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
PubChem CID118306385
Molecular FormulaC14H20N6O2S
Molecular Weight336.42 g/mol
Exact Mass336.14
IUPAC Nametert-butyl 8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
SMILESCc1nsc(-c2nnc3n2CCN(C(=O)OC(C)(C)C)C3C)n1
InChIInChI=1S/C14H20N6O2S/c1-8-10-16-17-11(12-15-9(2)18-23-12)20(10)7-6-19(8)13(21)22-14(3,4)5/h8H,6-7H2,1-5H3
InChIKeyYPGPEKQJPUMUNS-UHFFFAOYSA-N
XLogP2.42
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The IUPAC name of tert-butyl 8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate (CID 118306385) is tert-butyl 8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate.
What is the SMILES notation for tert-butyl 8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The canonical SMILES for tert-butyl 8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate is Cc1nsc(-c2nnc3n2CCN(C(=O)OC(C)(C)C)C3C)n1.
What is the InChIKey of tert-butyl 8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The InChIKey is YPGPEKQJPUMUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6O2S/c1-8-10-16-17-11(12-15-9(2)18-23-12)20(10)7-6-19(8)13(21)22-14(3,4)5/h8H,6-7H2,1-5H3.
What are the key properties of tert-butyl 8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
tert-butyl 8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate has a molecular weight of 336.42 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate is sourced from PubChem (CID 118306385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).