3-ethyl-5-[(8S)-8-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,2,4-thiadiazole

C13H20N6S — CID 124886552

IUPAC3-ethyl-5-[(8S)-8-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,2,4-thiadiazole
SMILESCCc1nsc(N2CCn3c(C(C)C)nnc3[C@@H]2C)n1
InChIInChI=1S/C13H20N6S/c1-5-10-14-13(20-17-10)18-6-7-19-11(8(2)3)15-16-12(19)9(18)4/h8-9H,5-7H2,1-4H3/t9-/m0/s1
InChIKeyOIFSWJQKXHLGED-VIFPVBQESA-N
MW292.41 g/mol
LogP2.40
Rot. Bonds3

About 3-ethyl-5-[(8S)-8-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,2,4-thiadiazole

3-ethyl-5-[(8S)-8-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,2,4-thiadiazole (PubChem CID 124886552) has the molecular formula C13H20N6S and a molecular weight of 292.41 g/mol. Its IUPAC name is 3-ethyl-5-[(8S)-8-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-ethyl-5-[(8S)-8-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,2,4-thiadiazole
PubChem CID124886552
Molecular FormulaC13H20N6S
Molecular Weight292.41 g/mol
Exact Mass292.15
IUPAC Name3-ethyl-5-[(8S)-8-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,2,4-thiadiazole
SMILESCCc1nsc(N2CCn3c(C(C)C)nnc3[C@@H]2C)n1
InChIInChI=1S/C13H20N6S/c1-5-10-14-13(20-17-10)18-6-7-19-11(8(2)3)15-16-12(19)9(18)4/h8-9H,5-7H2,1-4H3/t9-/m0/s1
InChIKeyOIFSWJQKXHLGED-VIFPVBQESA-N
XLogP2.40
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.41
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-ethyl-5-[(8S)-8-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,2,4-thiadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[(8S)-8-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,2,4-thiadiazole?
The IUPAC name of 3-ethyl-5-[(8S)-8-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,2,4-thiadiazole (CID 124886552) is 3-ethyl-5-[(8S)-8-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-ethyl-5-[(8S)-8-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,2,4-thiadiazole?
The canonical SMILES for 3-ethyl-5-[(8S)-8-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,2,4-thiadiazole is CCc1nsc(N2CCn3c(C(C)C)nnc3[C@@H]2C)n1.
What is the InChIKey of 3-ethyl-5-[(8S)-8-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,2,4-thiadiazole?
The InChIKey is OIFSWJQKXHLGED-VIFPVBQESA-N. The full InChI is InChI=1S/C13H20N6S/c1-5-10-14-13(20-17-10)18-6-7-19-11(8(2)3)15-16-12(19)9(18)4/h8-9H,5-7H2,1-4H3/t9-/m0/s1.
What are the key properties of 3-ethyl-5-[(8S)-8-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,2,4-thiadiazole?
3-ethyl-5-[(8S)-8-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,2,4-thiadiazole has a molecular weight of 292.41 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[(8S)-8-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 124886552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).