3-[2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethyl]-1,3-oxazolidin-2-one

C16H23N5O2S — CID 47058683

IUPAC3-[2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethyl]-1,3-oxazolidin-2-one
SMILESCCCCc1c(C)nc2nc(SCCN3CCOC3=O)nn2c1C
InChIInChI=1S/C16H23N5O2S/c1-4-5-6-13-11(2)17-14-18-15(19-21(14)12(13)3)24-10-8-20-7-9-23-16(20)22/h4-10H2,1-3H3
InChIKeyQUIYPNWDECYPHK-UHFFFAOYSA-N
MW349.46 g/mol
LogP2.63
Rot. Bonds7

About 3-[2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethyl]-1,3-oxazolidin-2-one

3-[2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethyl]-1,3-oxazolidin-2-one (PubChem CID 47058683) has the molecular formula C16H23N5O2S and a molecular weight of 349.46 g/mol. Its IUPAC name is 3-[2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethyl]-1,3-oxazolidin-2-one
PubChem CID47058683
Molecular FormulaC16H23N5O2S
Molecular Weight349.46 g/mol
Exact Mass349.16
IUPAC Name3-[2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethyl]-1,3-oxazolidin-2-one
SMILESCCCCc1c(C)nc2nc(SCCN3CCOC3=O)nn2c1C
InChIInChI=1S/C16H23N5O2S/c1-4-5-6-13-11(2)17-14-18-15(19-21(14)12(13)3)24-10-8-20-7-9-23-16(20)22/h4-10H2,1-3H3
InChIKeyQUIYPNWDECYPHK-UHFFFAOYSA-N
XLogP2.63
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethyl]-1,3-oxazolidin-2-one (CID 47058683) is 3-[2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethyl]-1,3-oxazolidin-2-one is CCCCc1c(C)nc2nc(SCCN3CCOC3=O)nn2c1C.
What is the InChIKey of 3-[2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethyl]-1,3-oxazolidin-2-one?
The InChIKey is QUIYPNWDECYPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2S/c1-4-5-6-13-11(2)17-14-18-15(19-21(14)12(13)3)24-10-8-20-7-9-23-16(20)22/h4-10H2,1-3H3.
What are the key properties of 3-[2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethyl]-1,3-oxazolidin-2-one?
3-[2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethyl]-1,3-oxazolidin-2-one has a molecular weight of 349.46 g/mol, XLogP of 2.63, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 47058683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).