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

C10H15F3N4O2 — CID 66272557

IUPAC2-[3-(2,2,2-trifluoroethoxy)propyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESO=c1n(CCCOCC(F)(F)F)nc2n1CCNC2
InChIInChI=1S/C10H15F3N4O2/c11-10(12,13)7-19-5-1-3-17-9(18)16-4-2-14-6-8(16)15-17/h14H,1-7H2
InChIKeyCTBFZMKFHLLKNS-UHFFFAOYSA-N
MW280.25 g/mol
LogP0.12
Rot. Bonds5

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

2-[3-(2,2,2-trifluoroethoxy)propyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 66272557) has the molecular formula C10H15F3N4O2 and a molecular weight of 280.25 g/mol. Its IUPAC name is 2-[3-(2,2,2-trifluoroethoxy)propyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name2-[3-(2,2,2-trifluoroethoxy)propyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID66272557
Molecular FormulaC10H15F3N4O2
Molecular Weight280.25 g/mol
Exact Mass280.11
IUPAC Name2-[3-(2,2,2-trifluoroethoxy)propyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESO=c1n(CCCOCC(F)(F)F)nc2n1CCNC2
InChIInChI=1S/C10H15F3N4O2/c11-10(12,13)7-19-5-1-3-17-9(18)16-4-2-14-6-8(16)15-17/h14H,1-7H2
InChIKeyCTBFZMKFHLLKNS-UHFFFAOYSA-N
XLogP0.12
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2,2-trifluoroethoxy)propyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 2-[3-(2,2,2-trifluoroethoxy)propyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 66272557) is 2-[3-(2,2,2-trifluoroethoxy)propyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 2-[3-(2,2,2-trifluoroethoxy)propyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 2-[3-(2,2,2-trifluoroethoxy)propyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one is O=c1n(CCCOCC(F)(F)F)nc2n1CCNC2.
What is the InChIKey of 2-[3-(2,2,2-trifluoroethoxy)propyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is CTBFZMKFHLLKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N4O2/c11-10(12,13)7-19-5-1-3-17-9(18)16-4-2-14-6-8(16)15-17/h14H,1-7H2.
What are the key properties of 2-[3-(2,2,2-trifluoroethoxy)propyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
2-[3-(2,2,2-trifluoroethoxy)propyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 280.25 g/mol, XLogP of 0.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2,2-trifluoroethoxy)propyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 66272557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).