3-[2-(difluoromethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid

C11H12F2N4O2S — CID 16794621

IUPAC3-[2-(difluoromethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid
SMILESCc1nc2nc(SC(F)F)nn2c(C)c1CCC(=O)O
InChIInChI=1S/C11H12F2N4O2S/c1-5-7(3-4-8(18)19)6(2)17-10(14-5)15-11(16-17)20-9(12)13/h9H,3-4H2,1-2H3,(H,18,19)
InChIKeyLACHJVPPUIGLCC-UHFFFAOYSA-N
MW302.31 g/mol
LogP2.07
Rot. Bonds5

About 3-[2-(difluoromethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid

3-[2-(difluoromethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid (PubChem CID 16794621) has the molecular formula C11H12F2N4O2S and a molecular weight of 302.31 g/mol. Its IUPAC name is 3-[2-(difluoromethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(difluoromethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid
PubChem CID16794621
Molecular FormulaC11H12F2N4O2S
Molecular Weight302.31 g/mol
Exact Mass302.06
IUPAC Name3-[2-(difluoromethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid
SMILESCc1nc2nc(SC(F)F)nn2c(C)c1CCC(=O)O
InChIInChI=1S/C11H12F2N4O2S/c1-5-7(3-4-8(18)19)6(2)17-10(14-5)15-11(16-17)20-9(12)13/h9H,3-4H2,1-2H3,(H,18,19)
InChIKeyLACHJVPPUIGLCC-UHFFFAOYSA-N
XLogP2.07
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[2-(difluoromethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid with MolForge

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Related Compounds

3-(5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoic acid
CID 1092114
2,5,7-Trimethyl[1,2,4]triazolo[1,5-a]pyrimidine-6-propanoic acid
CID 6485514
3-(4,6-Dimethyl-2-(methylsulfanyl)pyrimidin-5-yl)propanoic acid
CID 4962669
3-(2-Amino-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoic acid
CID 4962635
2-[5,7-Dimethyl-2-(methylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid
CID 4962880
3-[5,7-Dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid
CID 7131366
Methyl 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8741411
3-{2-[(Difluoromethyl)sulfanyl]-4,6-dimethylpyrimidin-5-yl}propanoic acid
CID 4962890
3-[5,7-dimethyl-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-6-yl]propanoic acid
CID 8829769
3-[2-(Aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid;hydrochloride
CID 126459972
3-[2-(Difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate
CID 7129642
3-[5,7-Dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 7131365

Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid?
The IUPAC name of 3-[2-(difluoromethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid (CID 16794621) is 3-[2-(difluoromethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid.
What is the SMILES notation for 3-[2-(difluoromethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid?
The canonical SMILES for 3-[2-(difluoromethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid is Cc1nc2nc(SC(F)F)nn2c(C)c1CCC(=O)O.
What is the InChIKey of 3-[2-(difluoromethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid?
The InChIKey is LACHJVPPUIGLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N4O2S/c1-5-7(3-4-8(18)19)6(2)17-10(14-5)15-11(16-17)20-9(12)13/h9H,3-4H2,1-2H3,(H,18,19).
What are the key properties of 3-[2-(difluoromethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid?
3-[2-(difluoromethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid has a molecular weight of 302.31 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid is sourced from PubChem (CID 16794621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).