7-[4-(1,2,4-triazol-1-yl)butanoyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one

C12H17N5O3 — CID 131915341

IUPAC7-[4-(1,2,4-triazol-1-yl)butanoyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
SMILESO=C(CCCn1cncn1)N1CCN2C(=O)OCC2C1
InChIInChI=1S/C12H17N5O3/c18-11(2-1-3-16-9-13-8-14-16)15-4-5-17-10(6-15)7-20-12(17)19/h8-10H,1-7H2
InChIKeyFMGJVGSFTJGMNQ-UHFFFAOYSA-N
MW279.30 g/mol
LogP-0.28
Rot. Bonds4

About 7-[4-(1,2,4-triazol-1-yl)butanoyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one

7-[4-(1,2,4-triazol-1-yl)butanoyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one (PubChem CID 131915341) has the molecular formula C12H17N5O3 and a molecular weight of 279.30 g/mol. Its IUPAC name is 7-[4-(1,2,4-triazol-1-yl)butanoyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one.

Molecular Properties

Compound Name7-[4-(1,2,4-triazol-1-yl)butanoyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
PubChem CID131915341
Molecular FormulaC12H17N5O3
Molecular Weight279.30 g/mol
Exact Mass279.13
IUPAC Name7-[4-(1,2,4-triazol-1-yl)butanoyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
SMILESO=C(CCCn1cncn1)N1CCN2C(=O)OCC2C1
InChIInChI=1S/C12H17N5O3/c18-11(2-1-3-16-9-13-8-14-16)15-4-5-17-10(6-15)7-20-12(17)19/h8-10H,1-7H2
InChIKeyFMGJVGSFTJGMNQ-UHFFFAOYSA-N
XLogP-0.28
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 5-0.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(1,2,4-triazol-1-yl)butanoyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The IUPAC name of 7-[4-(1,2,4-triazol-1-yl)butanoyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one (CID 131915341) is 7-[4-(1,2,4-triazol-1-yl)butanoyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one.
What is the SMILES notation for 7-[4-(1,2,4-triazol-1-yl)butanoyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The canonical SMILES for 7-[4-(1,2,4-triazol-1-yl)butanoyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one is O=C(CCCn1cncn1)N1CCN2C(=O)OCC2C1.
What is the InChIKey of 7-[4-(1,2,4-triazol-1-yl)butanoyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The InChIKey is FMGJVGSFTJGMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3/c18-11(2-1-3-16-9-13-8-14-16)15-4-5-17-10(6-15)7-20-12(17)19/h8-10H,1-7H2.
What are the key properties of 7-[4-(1,2,4-triazol-1-yl)butanoyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
7-[4-(1,2,4-triazol-1-yl)butanoyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one has a molecular weight of 279.30 g/mol, XLogP of -0.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(1,2,4-triazol-1-yl)butanoyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one is sourced from PubChem (CID 131915341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).