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

C10H10F2N4O2S — CID 16783002

IUPAC2-[2-(difluoromethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid
SMILESCc1nc2nc(SC(F)F)nn2c(C)c1CC(=O)O
InChIInChI=1S/C10H10F2N4O2S/c1-4-6(3-7(17)18)5(2)16-9(13-4)14-10(15-16)19-8(11)12/h8H,3H2,1-2H3,(H,17,18)
InChIKeyTZROFSBMUHRMRR-UHFFFAOYSA-N
MW288.28 g/mol
LogP1.68
Rot. Bonds4

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

2-[2-(difluoromethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid (PubChem CID 16783002) has the molecular formula C10H10F2N4O2S and a molecular weight of 288.28 g/mol. Its IUPAC name is 2-[2-(difluoromethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(difluoromethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid
PubChem CID16783002
Molecular FormulaC10H10F2N4O2S
Molecular Weight288.28 g/mol
Exact Mass288.05
IUPAC Name2-[2-(difluoromethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid
SMILESCc1nc2nc(SC(F)F)nn2c(C)c1CC(=O)O
InChIInChI=1S/C10H10F2N4O2S/c1-4-6(3-7(17)18)5(2)16-9(13-4)14-10(15-16)19-8(11)12/h8H,3H2,1-2H3,(H,17,18)
InChIKeyTZROFSBMUHRMRR-UHFFFAOYSA-N
XLogP1.68
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid?
The IUPAC name of 2-[2-(difluoromethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid (CID 16783002) is 2-[2-(difluoromethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid.
What is the SMILES notation for 2-[2-(difluoromethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid?
The canonical SMILES for 2-[2-(difluoromethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid is Cc1nc2nc(SC(F)F)nn2c(C)c1CC(=O)O.
What is the InChIKey of 2-[2-(difluoromethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid?
The InChIKey is TZROFSBMUHRMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2N4O2S/c1-4-6(3-7(17)18)5(2)16-9(13-4)14-10(15-16)19-8(11)12/h8H,3H2,1-2H3,(H,17,18).
What are the key properties of 2-[2-(difluoromethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid?
2-[2-(difluoromethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid has a molecular weight of 288.28 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid is sourced from PubChem (CID 16783002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).