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

C20H25F6N5O5 — CID 118746134

IUPAC7-(2-methylpropyl)-3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)CN1CCn2c(COCc3cccnc3)nnc2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N5O.2C2HF3O2/c1-13(2)9-20-6-7-21-15(10-20)18-19-16(21)12-22-11-14-4-3-5-17-8-14;2*3-2(4,5)1(6)7/h3-5,8,13H,6-7,9-12H2,1-2H3;2*(H,6,7)
InChIKeyXRFMQKCSCSRIMN-UHFFFAOYSA-N
MW529.44 g/mol
LogP3.13
Rot. Bonds6

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

7-(2-methylpropyl)-3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746134) has the molecular formula C20H25F6N5O5 and a molecular weight of 529.44 g/mol. Its IUPAC name is 7-(2-methylpropyl)-3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name7-(2-methylpropyl)-3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746134
Molecular FormulaC20H25F6N5O5
Molecular Weight529.44 g/mol
Exact Mass529.18
IUPAC Name7-(2-methylpropyl)-3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)CN1CCn2c(COCc3cccnc3)nnc2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N5O.2C2HF3O2/c1-13(2)9-20-6-7-21-15(10-20)18-19-16(21)12-22-11-14-4-3-5-17-8-14;2*3-2(4,5)1(6)7/h3-5,8,13H,6-7,9-12H2,1-2H3;2*(H,6,7)
InChIKeyXRFMQKCSCSRIMN-UHFFFAOYSA-N
XLogP3.13
TPSA130.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.44
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-(2-methylpropyl)-3-(pyridin-3-ylmethoxymethyl)-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-(2-methylpropyl)-3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 7-(2-methylpropyl)-3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid) (CID 118746134) is 7-(2-methylpropyl)-3-(pyridin-3-ylmethoxymethyl)-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-(2-methylpropyl)-3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 7-(2-methylpropyl)-3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid) is CC(C)CN1CCn2c(COCc3cccnc3)nnc2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 7-(2-methylpropyl)-3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is XRFMQKCSCSRIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O.2C2HF3O2/c1-13(2)9-20-6-7-21-15(10-20)18-19-16(21)12-22-11-14-4-3-5-17-8-14;2*3-2(4,5)1(6)7/h3-5,8,13H,6-7,9-12H2,1-2H3;2*(H,6,7).
What are the key properties of 7-(2-methylpropyl)-3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
7-(2-methylpropyl)-3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 529.44 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methylpropyl)-3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).