(1-oxo-1-phenylpropan-2-yl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C17H16N4O3 — CID 18127783

IUPAC(1-oxo-1-phenylpropan-2-yl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cc(C)n2nc(C(=O)OC(C)C(=O)c3ccccc3)nc2n1
InChIInChI=1S/C17H16N4O3/c1-10-9-11(2)21-17(18-10)19-15(20-21)16(23)24-12(3)14(22)13-7-5-4-6-8-13/h4-9,12H,1-3H3
InChIKeyXGMFUDKKTSENNW-UHFFFAOYSA-N
MW324.34 g/mol
LogP2.17
Rot. Bonds4

About (1-oxo-1-phenylpropan-2-yl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

(1-oxo-1-phenylpropan-2-yl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 18127783) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is (1-oxo-1-phenylpropan-2-yl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name(1-oxo-1-phenylpropan-2-yl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID18127783
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC Name(1-oxo-1-phenylpropan-2-yl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cc(C)n2nc(C(=O)OC(C)C(=O)c3ccccc3)nc2n1
InChIInChI=1S/C17H16N4O3/c1-10-9-11(2)21-17(18-10)19-15(20-21)16(23)24-12(3)14(22)13-7-5-4-6-8-13/h4-9,12H,1-3H3
InChIKeyXGMFUDKKTSENNW-UHFFFAOYSA-N
XLogP2.17
TPSA86.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1-oxo-1-phenylpropan-2-yl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of (1-oxo-1-phenylpropan-2-yl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 18127783) is (1-oxo-1-phenylpropan-2-yl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for (1-oxo-1-phenylpropan-2-yl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for (1-oxo-1-phenylpropan-2-yl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is Cc1cc(C)n2nc(C(=O)OC(C)C(=O)c3ccccc3)nc2n1.
What is the InChIKey of (1-oxo-1-phenylpropan-2-yl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is XGMFUDKKTSENNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3/c1-10-9-11(2)21-17(18-10)19-15(20-21)16(23)24-12(3)14(22)13-7-5-4-6-8-13/h4-9,12H,1-3H3.
What are the key properties of (1-oxo-1-phenylpropan-2-yl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
(1-oxo-1-phenylpropan-2-yl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 324.34 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1-phenylpropan-2-yl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 18127783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).