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

C11H12N4O2S — CID 4882988

IUPAC3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxolan-2-one
SMILESCc1cc(C)n2nc(SC3CCOC3=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
InChIKeyCWIKMIQQKGKCQP-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.15
Rot. Bonds2

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

3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxolan-2-one (PubChem CID 4882988) has the molecular formula C11H12N4O2S and a molecular weight of 264.31 g/mol. Its IUPAC name is 3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxolan-2-one.

Molecular Properties

Compound Name3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxolan-2-one
PubChem CID4882988
Molecular FormulaC11H12N4O2S
Molecular Weight264.31 g/mol
Exact Mass264.07
IUPAC Name3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxolan-2-one
SMILESCc1cc(C)n2nc(SC3CCOC3=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
InChIKeyCWIKMIQQKGKCQP-UHFFFAOYSA-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

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

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Related Compounds

Ethyl (5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetate
CID 970623
Methyl [(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate
CID 713782
Ethyl [(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate
CID 714429
5,7-Dimethyl-2-prop-2-enylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 1818173
2-({[5-(Butylthio)-1,3,4-oxadiazol-2-yl]methyl}thio)-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine
CID 1818169
5,7-Dimethyl-2-[(2-methyl-2-propen-1-yl)thio][1,2,4]triazolo[1,5-a]pyrimidine
CID 2146826
2-({[5-(Sec-butylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl}sulfanyl)-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine
CID 5063856
2-(Ethylthio)-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine
CID 713783
Ethyl 4-[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thio]-3-oxobutanoate
CID 2146825
2-Butan-2-ylsulfanyl-5-[1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethyl]-1,3,4-oxadiazole
CID 24850900
3-[(2-Ethoxyethyl)thio]-5,7-dimethyl[1,2,4]triazolo[4,3-a]pyrimidine
CID 2224447
3-(4,6-Dimethylpyrimidin-2-yl)sulfanyloxolan-2-one
CID 2947255

Frequently Asked Questions

What is the IUPAC name of 3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxolan-2-one?
The IUPAC name of 3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxolan-2-one (CID 4882988) is 3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxolan-2-one.
What is the SMILES notation for 3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxolan-2-one?
The canonical SMILES for 3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxolan-2-one is Cc1cc(C)n2nc(SC3CCOC3=O)nc2n1.
What is the InChIKey of 3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxolan-2-one?
The InChIKey is CWIKMIQQKGKCQP-UHFFFAOYSA-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.
What are the key properties of 3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxolan-2-one?
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 3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxolan-2-one is sourced from PubChem (CID 4882988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).