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

C16H23N7O2 — CID 165427113

IUPAC1-[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone
SMILESCc1nc(CC(=O)N2Cc3nnc(C4CCOCC4)n3[C@@H](C)C2)n[nH]1
InChIInChI=1S/C16H23N7O2/c1-10-8-22(15(24)7-13-17-11(2)18-19-13)9-14-20-21-16(23(10)14)12-3-5-25-6-4-12/h10,12H,3-9H2,1-2H3,(H,17,18,19)/t10-/m0/s1
InChIKeyBCPHZPXQHHWKBN-JTQLQIEISA-N
MW345.41 g/mol
LogP0.74
Rot. Bonds3

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

1-[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone (PubChem CID 165427113) has the molecular formula C16H23N7O2 and a molecular weight of 345.41 g/mol. Its IUPAC name is 1-[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone.

Molecular Properties

Compound Name1-[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone
PubChem CID165427113
Molecular FormulaC16H23N7O2
Molecular Weight345.41 g/mol
Exact Mass345.19
IUPAC Name1-[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone
SMILESCc1nc(CC(=O)N2Cc3nnc(C4CCOCC4)n3[C@@H](C)C2)n[nH]1
InChIInChI=1S/C16H23N7O2/c1-10-8-22(15(24)7-13-17-11(2)18-19-13)9-14-20-21-16(23(10)14)12-3-5-25-6-4-12/h10,12H,3-9H2,1-2H3,(H,17,18,19)/t10-/m0/s1
InChIKeyBCPHZPXQHHWKBN-JTQLQIEISA-N
XLogP0.74
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone?
The IUPAC name of 1-[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone (CID 165427113) is 1-[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone.
What is the SMILES notation for 1-[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone?
The canonical SMILES for 1-[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone is Cc1nc(CC(=O)N2Cc3nnc(C4CCOCC4)n3[C@@H](C)C2)n[nH]1.
What is the InChIKey of 1-[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone?
The InChIKey is BCPHZPXQHHWKBN-JTQLQIEISA-N. The full InChI is InChI=1S/C16H23N7O2/c1-10-8-22(15(24)7-13-17-11(2)18-19-13)9-14-20-21-16(23(10)14)12-3-5-25-6-4-12/h10,12H,3-9H2,1-2H3,(H,17,18,19)/t10-/m0/s1.
What are the key properties of 1-[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone?
1-[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone has a molecular weight of 345.41 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone is sourced from PubChem (CID 165427113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).