9-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)ethenyl]-3-azaspiro[5.5]undecane

C17H27N5 — CID 89035206

IUPAC9-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)ethenyl]-3-azaspiro[5.5]undecane
SMILESC=C(C1CCC2(CCNCC2)CC1)N1CCn2ncnc2C1
InChIInChI=1S/C17H27N5/c1-14(21-10-11-22-16(12-21)19-13-20-22)15-2-4-17(5-3-15)6-8-18-9-7-17/h13,15,18H,1-12H2
InChIKeyIDBZGMUVASZDQZ-UHFFFAOYSA-N
MW301.44 g/mol
LogP2.17
Rot. Bonds2

About 9-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)ethenyl]-3-azaspiro[5.5]undecane

9-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)ethenyl]-3-azaspiro[5.5]undecane (PubChem CID 89035206) has the molecular formula C17H27N5 and a molecular weight of 301.44 g/mol. Its IUPAC name is 9-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)ethenyl]-3-azaspiro[5.5]undecane.

Molecular Properties

Compound Name9-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)ethenyl]-3-azaspiro[5.5]undecane
PubChem CID89035206
Molecular FormulaC17H27N5
Molecular Weight301.44 g/mol
Exact Mass301.23
IUPAC Name9-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)ethenyl]-3-azaspiro[5.5]undecane
SMILESC=C(C1CCC2(CCNCC2)CC1)N1CCn2ncnc2C1
InChIInChI=1S/C17H27N5/c1-14(21-10-11-22-16(12-21)19-13-20-22)15-2-4-17(5-3-15)6-8-18-9-7-17/h13,15,18H,1-12H2
InChIKeyIDBZGMUVASZDQZ-UHFFFAOYSA-N
XLogP2.17
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.44
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)ethenyl]-3-azaspiro[5.5]undecane?
The IUPAC name of 9-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)ethenyl]-3-azaspiro[5.5]undecane (CID 89035206) is 9-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)ethenyl]-3-azaspiro[5.5]undecane.
What is the SMILES notation for 9-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)ethenyl]-3-azaspiro[5.5]undecane?
The canonical SMILES for 9-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)ethenyl]-3-azaspiro[5.5]undecane is C=C(C1CCC2(CCNCC2)CC1)N1CCn2ncnc2C1.
What is the InChIKey of 9-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)ethenyl]-3-azaspiro[5.5]undecane?
The InChIKey is IDBZGMUVASZDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5/c1-14(21-10-11-22-16(12-21)19-13-20-22)15-2-4-17(5-3-15)6-8-18-9-7-17/h13,15,18H,1-12H2.
What are the key properties of 9-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)ethenyl]-3-azaspiro[5.5]undecane?
9-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)ethenyl]-3-azaspiro[5.5]undecane has a molecular weight of 301.44 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)ethenyl]-3-azaspiro[5.5]undecane is sourced from PubChem (CID 89035206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).