7-(cyclopropylmethyl)-3-(pyridin-2-yloxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid)

C19H21F6N5O5 — CID 118746834

IUPAC7-(cyclopropylmethyl)-3-(pyridin-2-yloxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(OCc2nnc3n2CCN(CC2CC2)C3)nc1
InChIInChI=1S/C15H19N5O.2C2HF3O2/c1-2-6-16-15(3-1)21-11-14-18-17-13-10-19(7-8-20(13)14)9-12-4-5-12;2*3-2(4,5)1(6)7/h1-3,6,12H,4-5,7-11H2;2*(H,6,7)
InChIKeyAQJDFRPFZGIHAJ-UHFFFAOYSA-N
MW513.40 g/mol
LogP2.74
Rot. Bonds5

About 7-(cyclopropylmethyl)-3-(pyridin-2-yloxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid)

7-(cyclopropylmethyl)-3-(pyridin-2-yloxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746834) has the molecular formula C19H21F6N5O5 and a molecular weight of 513.40 g/mol. Its IUPAC name is 7-(cyclopropylmethyl)-3-(pyridin-2-yloxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name7-(cyclopropylmethyl)-3-(pyridin-2-yloxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746834
Molecular FormulaC19H21F6N5O5
Molecular Weight513.40 g/mol
Exact Mass513.14
IUPAC Name7-(cyclopropylmethyl)-3-(pyridin-2-yloxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(OCc2nnc3n2CCN(CC2CC2)C3)nc1
InChIInChI=1S/C15H19N5O.2C2HF3O2/c1-2-6-16-15(3-1)21-11-14-18-17-13-10-19(7-8-20(13)14)9-12-4-5-12;2*3-2(4,5)1(6)7/h1-3,6,12H,4-5,7-11H2;2*(H,6,7)
InChIKeyAQJDFRPFZGIHAJ-UHFFFAOYSA-N
XLogP2.74
TPSA130.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.40
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-(cyclopropylmethyl)-3-(pyridin-2-yloxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(cyclopropylmethyl)-3-(pyridin-2-yloxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 7-(cyclopropylmethyl)-3-(pyridin-2-yloxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid) (CID 118746834) is 7-(cyclopropylmethyl)-3-(pyridin-2-yloxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 7-(cyclopropylmethyl)-3-(pyridin-2-yloxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 7-(cyclopropylmethyl)-3-(pyridin-2-yloxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(OCc2nnc3n2CCN(CC2CC2)C3)nc1.
What is the InChIKey of 7-(cyclopropylmethyl)-3-(pyridin-2-yloxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is AQJDFRPFZGIHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O.2C2HF3O2/c1-2-6-16-15(3-1)21-11-14-18-17-13-10-19(7-8-20(13)14)9-12-4-5-12;2*3-2(4,5)1(6)7/h1-3,6,12H,4-5,7-11H2;2*(H,6,7).
What are the key properties of 7-(cyclopropylmethyl)-3-(pyridin-2-yloxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
7-(cyclopropylmethyl)-3-(pyridin-2-yloxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 513.40 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclopropylmethyl)-3-(pyridin-2-yloxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).