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

C16H16N4O3 — CID 134439462

IUPACmethyl 4-(7-oxo-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nc3nc[nH]n3c(=O)c2C(C)C)cc1
InChIInChI=1S/C16H16N4O3/c1-9(2)12-13(19-16-17-8-18-20(16)14(12)21)10-4-6-11(7-5-10)15(22)23-3/h4-9H,1-3H3,(H,17,18,19)
InChIKeyRPDDALQYQABVEG-UHFFFAOYSA-N
MW312.33 g/mol
LogP1.99
Rot. Bonds3

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

methyl 4-(7-oxo-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzoate (PubChem CID 134439462) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is methyl 4-(7-oxo-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(7-oxo-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzoate
PubChem CID134439462
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Namemethyl 4-(7-oxo-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nc3nc[nH]n3c(=O)c2C(C)C)cc1
InChIInChI=1S/C16H16N4O3/c1-9(2)12-13(19-16-17-8-18-20(16)14(12)21)10-4-6-11(7-5-10)15(22)23-3/h4-9H,1-3H3,(H,17,18,19)
InChIKeyRPDDALQYQABVEG-UHFFFAOYSA-N
XLogP1.99
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(7-oxo-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzoate?
The IUPAC name of methyl 4-(7-oxo-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzoate (CID 134439462) is methyl 4-(7-oxo-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzoate.
What is the SMILES notation for methyl 4-(7-oxo-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzoate?
The canonical SMILES for methyl 4-(7-oxo-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzoate is COC(=O)c1ccc(-c2nc3nc[nH]n3c(=O)c2C(C)C)cc1.
What is the InChIKey of methyl 4-(7-oxo-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzoate?
The InChIKey is RPDDALQYQABVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3/c1-9(2)12-13(19-16-17-8-18-20(16)14(12)21)10-4-6-11(7-5-10)15(22)23-3/h4-9H,1-3H3,(H,17,18,19).
What are the key properties of methyl 4-(7-oxo-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzoate?
methyl 4-(7-oxo-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzoate has a molecular weight of 312.33 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(7-oxo-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)benzoate is sourced from PubChem (CID 134439462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).