(6S)-6-(3-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C12H14N4OS — CID 93181083

IUPAC(6S)-6-(3-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCOc1cccc([C@H]2CSc3nnc(C)n3N2)c1
InChIInChI=1S/C12H14N4OS/c1-8-13-14-12-16(8)15-11(7-18-12)9-4-3-5-10(6-9)17-2/h3-6,11,15H,7H2,1-2H3/t11-/m1/s1
InChIKeyMEGAFZBSNRSIDZ-LLVKDONJSA-N
MW262.34 g/mol
LogP1.99
Rot. Bonds2

About (6S)-6-(3-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

(6S)-6-(3-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 93181083) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is (6S)-6-(3-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name(6S)-6-(3-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID93181083
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC Name(6S)-6-(3-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCOc1cccc([C@H]2CSc3nnc(C)n3N2)c1
InChIInChI=1S/C12H14N4OS/c1-8-13-14-12-16(8)15-11(7-18-12)9-4-3-5-10(6-9)17-2/h3-6,11,15H,7H2,1-2H3/t11-/m1/s1
InChIKeyMEGAFZBSNRSIDZ-LLVKDONJSA-N
XLogP1.99
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(3-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of (6S)-6-(3-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 93181083) is (6S)-6-(3-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for (6S)-6-(3-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for (6S)-6-(3-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is COc1cccc([C@H]2CSc3nnc(C)n3N2)c1.
What is the InChIKey of (6S)-6-(3-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is MEGAFZBSNRSIDZ-LLVKDONJSA-N. The full InChI is InChI=1S/C12H14N4OS/c1-8-13-14-12-16(8)15-11(7-18-12)9-4-3-5-10(6-9)17-2/h3-6,11,15H,7H2,1-2H3/t11-/m1/s1.
What are the key properties of (6S)-6-(3-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
(6S)-6-(3-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 262.34 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(3-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 93181083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).