3-methoxy-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;2,2,2-trifluoroacetic acid

C8H11F3N4O3 — CID 118998170

IUPAC3-methoxy-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;2,2,2-trifluoroacetic acid
SMILESCOc1nnc2n1CCNC2.O=C(O)C(F)(F)F
InChIInChI=1S/C6H10N4O.C2HF3O2/c1-11-6-9-8-5-4-7-2-3-10(5)6;3-2(4,5)1(6)7/h7H,2-4H2,1H3;(H,6,7)
InChIKeyRPBSELMVGDCCOW-UHFFFAOYSA-N
MW268.19 g/mol
LogP0.02
Rot. Bonds1

About 3-methoxy-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;2,2,2-trifluoroacetic acid

3-methoxy-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;2,2,2-trifluoroacetic acid (PubChem CID 118998170) has the molecular formula C8H11F3N4O3 and a molecular weight of 268.19 g/mol. Its IUPAC name is 3-methoxy-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-methoxy-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;2,2,2-trifluoroacetic acid
PubChem CID118998170
Molecular FormulaC8H11F3N4O3
Molecular Weight268.19 g/mol
Exact Mass268.08
IUPAC Name3-methoxy-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;2,2,2-trifluoroacetic acid
SMILESCOc1nnc2n1CCNC2.O=C(O)C(F)(F)F
InChIInChI=1S/C6H10N4O.C2HF3O2/c1-11-6-9-8-5-4-7-2-3-10(5)6;3-2(4,5)1(6)7/h7H,2-4H2,1H3;(H,6,7)
InChIKeyRPBSELMVGDCCOW-UHFFFAOYSA-N
XLogP0.02
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.19
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-methoxy-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;2,2,2-trifluoroacetic acid (CID 118998170) is 3-methoxy-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-methoxy-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-methoxy-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;2,2,2-trifluoroacetic acid is COc1nnc2n1CCNC2.O=C(O)C(F)(F)F.
What is the InChIKey of 3-methoxy-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;2,2,2-trifluoroacetic acid?
The InChIKey is RPBSELMVGDCCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N4O.C2HF3O2/c1-11-6-9-8-5-4-7-2-3-10(5)6;3-2(4,5)1(6)7/h7H,2-4H2,1H3;(H,6,7).
What are the key properties of 3-methoxy-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;2,2,2-trifluoroacetic acid?
3-methoxy-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;2,2,2-trifluoroacetic acid has a molecular weight of 268.19 g/mol, XLogP of 0.02, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118998170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).