methyl 2-(2-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate

C16H16N4O3 — CID 935141

IUPACmethyl 2-(2-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
SMILESCOC(=O)Cc1c(C)nc2nc(Cc3ccccc3)[nH]n2c1=O
InChIInChI=1S/C16H16N4O3/c1-10-12(9-14(21)23-2)15(22)20-16(17-10)18-13(19-20)8-11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3,(H,17,18,19)
InChIKeyFRIQXGXOWZEMTH-UHFFFAOYSA-N
MW312.33 g/mol
LogP1.03
Rot. Bonds4

About methyl 2-(2-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate

methyl 2-(2-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate (PubChem CID 935141) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is methyl 2-(2-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
PubChem CID935141
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Namemethyl 2-(2-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
SMILESCOC(=O)Cc1c(C)nc2nc(Cc3ccccc3)[nH]n2c1=O
InChIInChI=1S/C16H16N4O3/c1-10-12(9-14(21)23-2)15(22)20-16(17-10)18-13(19-20)8-11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3,(H,17,18,19)
InChIKeyFRIQXGXOWZEMTH-UHFFFAOYSA-N
XLogP1.03
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate?
The IUPAC name of methyl 2-(2-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate (CID 935141) is methyl 2-(2-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate.
What is the SMILES notation for methyl 2-(2-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate?
The canonical SMILES for methyl 2-(2-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate is COC(=O)Cc1c(C)nc2nc(Cc3ccccc3)[nH]n2c1=O.
What is the InChIKey of methyl 2-(2-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate?
The InChIKey is FRIQXGXOWZEMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3/c1-10-12(9-14(21)23-2)15(22)20-16(17-10)18-13(19-20)8-11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3,(H,17,18,19).
What are the key properties of methyl 2-(2-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate?
methyl 2-(2-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate has a molecular weight of 312.33 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate is sourced from PubChem (CID 935141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).