(3R)-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxolan-2-one

C11H12N4O2S — CID 2473959

IUPAC(3R)-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxolan-2-one
SMILESCc1cc(C)n2nc(S[C@@H]3CCOC3=O)nc2n1
InChIInChI=1S/C11H12N4O2S/c1-6-5-7(2)15-10(12-6)13-11(14-15)18-8-3-4-17-9(8)16/h5,8H,3-4H2,1-2H3/t8-/m1/s1
InChIKeyCWIKMIQQKGKCQP-MRVPVSSYSA-N
MW264.31 g/mol
LogP1.15
Rot. Bonds2

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

(3R)-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxolan-2-one (PubChem CID 2473959) has the molecular formula C11H12N4O2S and a molecular weight of 264.31 g/mol. Its IUPAC name is (3R)-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxolan-2-one.

Molecular Properties

Compound Name(3R)-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxolan-2-one
PubChem CID2473959
Molecular FormulaC11H12N4O2S
Molecular Weight264.31 g/mol
Exact Mass264.07
IUPAC Name(3R)-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxolan-2-one
SMILESCc1cc(C)n2nc(S[C@@H]3CCOC3=O)nc2n1
InChIInChI=1S/C11H12N4O2S/c1-6-5-7(2)15-10(12-6)13-11(14-15)18-8-3-4-17-9(8)16/h5,8H,3-4H2,1-2H3/t8-/m1/s1
InChIKeyCWIKMIQQKGKCQP-MRVPVSSYSA-N
XLogP1.15
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxolan-2-one?
The IUPAC name of (3R)-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxolan-2-one (CID 2473959) is (3R)-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxolan-2-one.
What is the SMILES notation for (3R)-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxolan-2-one?
The canonical SMILES for (3R)-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxolan-2-one is Cc1cc(C)n2nc(S[C@@H]3CCOC3=O)nc2n1.
What is the InChIKey of (3R)-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxolan-2-one?
The InChIKey is CWIKMIQQKGKCQP-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H12N4O2S/c1-6-5-7(2)15-10(12-6)13-11(14-15)18-8-3-4-17-9(8)16/h5,8H,3-4H2,1-2H3/t8-/m1/s1.
What are the key properties of (3R)-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxolan-2-one?
(3R)-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxolan-2-one has a molecular weight of 264.31 g/mol, XLogP of 1.15, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxolan-2-one is sourced from PubChem (CID 2473959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).