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

C16H22N4O2S — CID 47058672

IUPAC3-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-5-methyloxolan-2-one
SMILESCCCCc1c(C)nc2nc(SC3CC(C)OC3=O)nn2c1C
InChIInChI=1S/C16H22N4O2S/c1-5-6-7-12-10(3)17-15-18-16(19-20(15)11(12)4)23-13-8-9(2)22-14(13)21/h9,13H,5-8H2,1-4H3
InChIKeyDDNWBSRPPQYUJG-UHFFFAOYSA-N
MW334.45 g/mol
LogP2.88
Rot. Bonds5

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

3-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-5-methyloxolan-2-one (PubChem CID 47058672) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is 3-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-5-methyloxolan-2-one.

Molecular Properties

Compound Name3-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-5-methyloxolan-2-one
PubChem CID47058672
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC Name3-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-5-methyloxolan-2-one
SMILESCCCCc1c(C)nc2nc(SC3CC(C)OC3=O)nn2c1C
InChIInChI=1S/C16H22N4O2S/c1-5-6-7-12-10(3)17-15-18-16(19-20(15)11(12)4)23-13-8-9(2)22-14(13)21/h9,13H,5-8H2,1-4H3
InChIKeyDDNWBSRPPQYUJG-UHFFFAOYSA-N
XLogP2.88
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-5-methyloxolan-2-one?
The IUPAC name of 3-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-5-methyloxolan-2-one (CID 47058672) is 3-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-5-methyloxolan-2-one.
What is the SMILES notation for 3-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-5-methyloxolan-2-one?
The canonical SMILES for 3-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-5-methyloxolan-2-one is CCCCc1c(C)nc2nc(SC3CC(C)OC3=O)nn2c1C.
What is the InChIKey of 3-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-5-methyloxolan-2-one?
The InChIKey is DDNWBSRPPQYUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-5-6-7-12-10(3)17-15-18-16(19-20(15)11(12)4)23-13-8-9(2)22-14(13)21/h9,13H,5-8H2,1-4H3.
What are the key properties of 3-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-5-methyloxolan-2-one?
3-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-5-methyloxolan-2-one has a molecular weight of 334.45 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-5-methyloxolan-2-one is sourced from PubChem (CID 47058672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).