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8-(8-phenylsulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-8-azaspiro[4.5]decane

C20H23N5S — CID 139427455

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC8-(8-phenylsulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-8-azaspiro[4.5]decane
SMILESc1ccc(Sc2cnc(N3CCC4(CCCC4)CC3)n3ncnc23)cc1
InChIInChI=1S/C20H23N5S/c1-2-6-16(7-3-1)26-17-14-21-19(25-18(17)22-15-23-25)24-12-10-20(11-13-24)8-4-5-9-20/h1-3,6-7,14-15H,4-5,8-13H2
InChIKeyMHSGBOIBGLQGNU-UHFFFAOYSA-N
MW365.51 g/mol
LogP4.44
Rot. Bonds3

About 8-(8-phenylsulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-8-azaspiro[4.5]decane

8-(8-phenylsulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-8-azaspiro[4.5]decane (PubChem CID 139427455) has the molecular formula C20H23N5S and a molecular weight of 365.51 g/mol. Its IUPAC name is 8-(8-phenylsulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name8-(8-phenylsulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-8-azaspiro[4.5]decane
PubChem CID139427455
Molecular FormulaC20H23N5S
Molecular Weight365.51 g/mol
Exact Mass365.17
IUPAC Name8-(8-phenylsulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-8-azaspiro[4.5]decane
SMILESc1ccc(Sc2cnc(N3CCC4(CCCC4)CC3)n3ncnc23)cc1
InChIInChI=1S/C20H23N5S/c1-2-6-16(7-3-1)26-17-14-21-19(25-18(17)22-15-23-25)24-12-10-20(11-13-24)8-4-5-9-20/h1-3,6-7,14-15H,4-5,8-13H2
InChIKeyMHSGBOIBGLQGNU-UHFFFAOYSA-N
XLogP4.44
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.51
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(8-phenylsulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-8-azaspiro[4.5]decane?
The IUPAC name of 8-(8-phenylsulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-8-azaspiro[4.5]decane (CID 139427455) is 8-(8-phenylsulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-8-azaspiro[4.5]decane.
What is the SMILES notation for 8-(8-phenylsulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-8-azaspiro[4.5]decane?
The canonical SMILES for 8-(8-phenylsulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-8-azaspiro[4.5]decane is c1ccc(Sc2cnc(N3CCC4(CCCC4)CC3)n3ncnc23)cc1.
What is the InChIKey of 8-(8-phenylsulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-8-azaspiro[4.5]decane?
The InChIKey is MHSGBOIBGLQGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5S/c1-2-6-16(7-3-1)26-17-14-21-19(25-18(17)22-15-23-25)24-12-10-20(11-13-24)8-4-5-9-20/h1-3,6-7,14-15H,4-5,8-13H2.
What are the key properties of 8-(8-phenylsulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-8-azaspiro[4.5]decane?
8-(8-phenylsulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-8-azaspiro[4.5]decane has a molecular weight of 365.51 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(8-phenylsulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-8-azaspiro[4.5]decane is sourced from PubChem (CID 139427455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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