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

C9H10N4O2S — CID 705437

IUPAC2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetic acid
SMILESCc1cc(C)n2c(SCC(=O)O)nnc2n1
InChIInChI=1S/C9H10N4O2S/c1-5-3-6(2)13-8(10-5)11-12-9(13)16-4-7(14)15/h3H,4H2,1-2H3,(H,14,15)
InChIKeyOVGCPCFQTVGRJD-UHFFFAOYSA-N
MW238.27 g/mol
LogP0.92
Rot. Bonds3

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

2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetic acid (PubChem CID 705437) has the molecular formula C9H10N4O2S and a molecular weight of 238.27 g/mol. Its IUPAC name is 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetic acid
PubChem CID705437
Molecular FormulaC9H10N4O2S
Molecular Weight238.27 g/mol
Exact Mass238.05
IUPAC Name2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetic acid
SMILESCc1cc(C)n2c(SCC(=O)O)nnc2n1
InChIInChI=1S/C9H10N4O2S/c1-5-3-6(2)13-8(10-5)11-12-9(13)16-4-7(14)15/h3H,4H2,1-2H3,(H,14,15)
InChIKeyOVGCPCFQTVGRJD-UHFFFAOYSA-N
XLogP0.92
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-((4,6-Dimethyl-2-pyrimidinyl)thio)acetic acid
CID 41567
2-[(5,7-Dimethyl[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]ethanol
CID 1905158
3-Butylsulfanyl-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine
CID 650122
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
Acetonitrile, (5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)-
CID 2057157
[(5,7-Dimethyl[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetonitrile
CID 1588015
5,7-Dimethyl-3-(propylsulfanyl)[1,2,4]triazolo[4,3-a]pyrimidine
CID 2967964
5,7-Dimethyl-3-(3-methylbutylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrimidine
CID 2998712
2-(4,6-Dimethyl-pyrimidin-2-ylsulfanyl)-propionic acid
CID 2772428
2-(Ethylthio)-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine
CID 713783

Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetic acid (CID 705437) is 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetic acid is Cc1cc(C)n2c(SCC(=O)O)nnc2n1.
What is the InChIKey of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetic acid?
The InChIKey is OVGCPCFQTVGRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O2S/c1-5-3-6(2)13-8(10-5)11-12-9(13)16-4-7(14)15/h3H,4H2,1-2H3,(H,14,15).
What are the key properties of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetic acid?
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetic acid has a molecular weight of 238.27 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetic acid is sourced from PubChem (CID 705437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).