methyl 2-(2-methylsulfanyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)acetate

C9H10N4O3S — CID 1474397

IUPACmethyl 2-(2-methylsulfanyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)acetate
SMILESCOC(=O)Cc1cc(=O)n2[nH]c(SC)nc2n1
InChIInChI=1S/C9H10N4O3S/c1-16-7(15)4-5-3-6(14)13-8(10-5)11-9(12-13)17-2/h3H,4H2,1-2H3,(H,10,11,12)
InChIKeyBSIMRPDZGPNHRU-UHFFFAOYSA-N
MW254.27 g/mol
LogP-0.14
Rot. Bonds3

About methyl 2-(2-methylsulfanyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)acetate

methyl 2-(2-methylsulfanyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)acetate (PubChem CID 1474397) has the molecular formula C9H10N4O3S and a molecular weight of 254.27 g/mol. Its IUPAC name is methyl 2-(2-methylsulfanyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-methylsulfanyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)acetate
PubChem CID1474397
Molecular FormulaC9H10N4O3S
Molecular Weight254.27 g/mol
Exact Mass254.05
IUPAC Namemethyl 2-(2-methylsulfanyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)acetate
SMILESCOC(=O)Cc1cc(=O)n2[nH]c(SC)nc2n1
InChIInChI=1S/C9H10N4O3S/c1-16-7(15)4-5-3-6(14)13-8(10-5)11-9(12-13)17-2/h3H,4H2,1-2H3,(H,10,11,12)
InChIKeyBSIMRPDZGPNHRU-UHFFFAOYSA-N
XLogP-0.14
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-(2-methylsulfanyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-methylsulfanyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)acetate?
The IUPAC name of methyl 2-(2-methylsulfanyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)acetate (CID 1474397) is methyl 2-(2-methylsulfanyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)acetate.
What is the SMILES notation for methyl 2-(2-methylsulfanyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)acetate?
The canonical SMILES for methyl 2-(2-methylsulfanyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)acetate is COC(=O)Cc1cc(=O)n2[nH]c(SC)nc2n1.
What is the InChIKey of methyl 2-(2-methylsulfanyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)acetate?
The InChIKey is BSIMRPDZGPNHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O3S/c1-16-7(15)4-5-3-6(14)13-8(10-5)11-9(12-13)17-2/h3H,4H2,1-2H3,(H,10,11,12).
What are the key properties of methyl 2-(2-methylsulfanyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)acetate?
methyl 2-(2-methylsulfanyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)acetate has a molecular weight of 254.27 g/mol, XLogP of -0.14, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methylsulfanyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)acetate is sourced from PubChem (CID 1474397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).