2-(3-fluoropropyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one

C8H13FN4O — CID 81109804

IUPAC2-(3-fluoropropyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESO=c1n(CCCF)nc2n1CCNC2
InChIInChI=1S/C8H13FN4O/c9-2-1-4-13-8(14)12-5-3-10-6-7(12)11-13/h10H,1-6H2
InChIKeyMXMBVLMGEJPWEB-UHFFFAOYSA-N
MW200.22 g/mol
LogP-0.49
Rot. Bonds3

About 2-(3-fluoropropyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one

2-(3-fluoropropyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 81109804) has the molecular formula C8H13FN4O and a molecular weight of 200.22 g/mol. Its IUPAC name is 2-(3-fluoropropyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name2-(3-fluoropropyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID81109804
Molecular FormulaC8H13FN4O
Molecular Weight200.22 g/mol
Exact Mass200.11
IUPAC Name2-(3-fluoropropyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESO=c1n(CCCF)nc2n1CCNC2
InChIInChI=1S/C8H13FN4O/c9-2-1-4-13-8(14)12-5-3-10-6-7(12)11-13/h10H,1-6H2
InChIKeyMXMBVLMGEJPWEB-UHFFFAOYSA-N
XLogP-0.49
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.22
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoropropyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 2-(3-fluoropropyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 81109804) is 2-(3-fluoropropyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 2-(3-fluoropropyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 2-(3-fluoropropyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one is O=c1n(CCCF)nc2n1CCNC2.
What is the InChIKey of 2-(3-fluoropropyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is MXMBVLMGEJPWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FN4O/c9-2-1-4-13-8(14)12-5-3-10-6-7(12)11-13/h10H,1-6H2.
What are the key properties of 2-(3-fluoropropyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
2-(3-fluoropropyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 200.22 g/mol, XLogP of -0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoropropyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 81109804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).