ethyl 2-methyl-5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C15H16N4O3 — CID 666720

IUPACethyl 2-methyl-5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1C(=O)Nc2nc(C)nn2C1c1ccccc1
InChIInChI=1S/C15H16N4O3/c1-3-22-14(21)11-12(10-7-5-4-6-8-10)19-15(17-13(11)20)16-9(2)18-19/h4-8,11-12H,3H2,1-2H3,(H,16,17,18,20)
InChIKeyNULKNWNNTGSSHC-UHFFFAOYSA-N
MW300.32 g/mol
LogP1.31
Rot. Bonds3

About ethyl 2-methyl-5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 2-methyl-5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 666720) has the molecular formula C15H16N4O3 and a molecular weight of 300.32 g/mol. Its IUPAC name is ethyl 2-methyl-5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID666720
Molecular FormulaC15H16N4O3
Molecular Weight300.32 g/mol
Exact Mass300.12
IUPAC Nameethyl 2-methyl-5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1C(=O)Nc2nc(C)nn2C1c1ccccc1
InChIInChI=1S/C15H16N4O3/c1-3-22-14(21)11-12(10-7-5-4-6-8-10)19-15(17-13(11)20)16-9(2)18-19/h4-8,11-12H,3H2,1-2H3,(H,16,17,18,20)
InChIKeyNULKNWNNTGSSHC-UHFFFAOYSA-N
XLogP1.31
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-Methoxyethyl 2,5-dimethyl-7-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 666604
Ethyl 2,5-dimethyl-7-(4-methylphenyl)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxylate
CID 135515075
7-phenyl-2-propyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 502188
2-pentyl-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 502191
2-cyclohexyl-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 502194
diethyl {[5-amino-3-(trifluoromethyl)-1H-1,2,4-triazol-1-yl](phenyl)methyl}propanedioate
CID 5303552
methyl (5R,6S,7S)-7-hydroxy-7-methyl-5-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 168340458
ethyl (6S,7S)-5-oxo-7-phenyl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 1851315
ethyl (6R,7S)-5-oxo-7-phenyl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 1851316
ethyl (6R,7R)-5-oxo-7-phenyl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 1851318
ethyl (5E,6R,7S)-7-(2-fluorophenyl)-5-propylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 1872295
ethyl (5Z,6S,7R)-7-(2-fluorophenyl)-5-propylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 1872296

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-methyl-5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 666720) is ethyl 2-methyl-5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-methyl-5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-methyl-5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1C(=O)Nc2nc(C)nn2C1c1ccccc1.
What is the InChIKey of ethyl 2-methyl-5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is NULKNWNNTGSSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3/c1-3-22-14(21)11-12(10-7-5-4-6-8-10)19-15(17-13(11)20)16-9(2)18-19/h4-8,11-12H,3H2,1-2H3,(H,16,17,18,20).
What are the key properties of ethyl 2-methyl-5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 2-methyl-5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 300.32 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 666720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).