[(5S)-3,5-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(oxan-4-yl)methanone

C13H20N4O2 — CID 97434687

IUPAC[(5S)-3,5-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(oxan-4-yl)methanone
SMILESCc1nnc2n1[C@@H](C)CN(C(=O)C1CCOCC1)C2
InChIInChI=1S/C13H20N4O2/c1-9-7-16(8-12-15-14-10(2)17(9)12)13(18)11-3-5-19-6-4-11/h9,11H,3-8H2,1-2H3/t9-/m0/s1
InChIKeyQWRGSGOKYSDPGD-VIFPVBQESA-N
MW264.33 g/mol
LogP0.92
Rot. Bonds1

About [(5S)-3,5-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(oxan-4-yl)methanone

[(5S)-3,5-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(oxan-4-yl)methanone (PubChem CID 97434687) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is [(5S)-3,5-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[(5S)-3,5-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(oxan-4-yl)methanone
PubChem CID97434687
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Name[(5S)-3,5-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(oxan-4-yl)methanone
SMILESCc1nnc2n1[C@@H](C)CN(C(=O)C1CCOCC1)C2
InChIInChI=1S/C13H20N4O2/c1-9-7-16(8-12-15-14-10(2)17(9)12)13(18)11-3-5-19-6-4-11/h9,11H,3-8H2,1-2H3/t9-/m0/s1
InChIKeyQWRGSGOKYSDPGD-VIFPVBQESA-N
XLogP0.92
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(5S)-3,5-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(oxan-4-yl)methanone?
The IUPAC name of [(5S)-3,5-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(oxan-4-yl)methanone (CID 97434687) is [(5S)-3,5-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [(5S)-3,5-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [(5S)-3,5-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(oxan-4-yl)methanone is Cc1nnc2n1[C@@H](C)CN(C(=O)C1CCOCC1)C2.
What is the InChIKey of [(5S)-3,5-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(oxan-4-yl)methanone?
The InChIKey is QWRGSGOKYSDPGD-VIFPVBQESA-N. The full InChI is InChI=1S/C13H20N4O2/c1-9-7-16(8-12-15-14-10(2)17(9)12)13(18)11-3-5-19-6-4-11/h9,11H,3-8H2,1-2H3/t9-/m0/s1.
What are the key properties of [(5S)-3,5-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(oxan-4-yl)methanone?
[(5S)-3,5-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(oxan-4-yl)methanone has a molecular weight of 264.33 g/mol, XLogP of 0.92, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-3,5-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 97434687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).