3-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine

C18H17N7O2 — CID 59341830

IUPAC3-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine
SMILESC[C@H](c1ccc2c(c1)OCCO2)n1nnc2ncc(-c3cnn(C)c3)nc21
InChIInChI=1S/C18H17N7O2/c1-11(12-3-4-15-16(7-12)27-6-5-26-15)25-18-17(22-23-25)19-9-14(21-18)13-8-20-24(2)10-13/h3-4,7-11H,5-6H2,1-2H3/t11-/m1/s1
InChIKeyXFJSOKGSVIJECE-LLVKDONJSA-N
MW363.38 g/mol
LogP2.00
Rot. Bonds3

About 3-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine

3-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine (PubChem CID 59341830) has the molecular formula C18H17N7O2 and a molecular weight of 363.38 g/mol. Its IUPAC name is 3-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine.

Molecular Properties

Compound Name3-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine
PubChem CID59341830
Molecular FormulaC18H17N7O2
Molecular Weight363.38 g/mol
Exact Mass363.14
IUPAC Name3-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine
SMILESC[C@H](c1ccc2c(c1)OCCO2)n1nnc2ncc(-c3cnn(C)c3)nc21
InChIInChI=1S/C18H17N7O2/c1-11(12-3-4-15-16(7-12)27-6-5-26-15)25-18-17(22-23-25)19-9-14(21-18)13-8-20-24(2)10-13/h3-4,7-11H,5-6H2,1-2H3/t11-/m1/s1
InChIKeyXFJSOKGSVIJECE-LLVKDONJSA-N
XLogP2.00
TPSA92.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine?
The IUPAC name of 3-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine (CID 59341830) is 3-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine.
What is the SMILES notation for 3-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine?
The canonical SMILES for 3-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine is C[C@H](c1ccc2c(c1)OCCO2)n1nnc2ncc(-c3cnn(C)c3)nc21.
What is the InChIKey of 3-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine?
The InChIKey is XFJSOKGSVIJECE-LLVKDONJSA-N. The full InChI is InChI=1S/C18H17N7O2/c1-11(12-3-4-15-16(7-12)27-6-5-26-15)25-18-17(22-23-25)19-9-14(21-18)13-8-20-24(2)10-13/h3-4,7-11H,5-6H2,1-2H3/t11-/m1/s1.
What are the key properties of 3-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine?
3-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine has a molecular weight of 363.38 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine is sourced from PubChem (CID 59341830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).