ethyl 5-naphthalen-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C18H14N4O3 — CID 17160025

IUPACethyl 5-naphthalen-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nc2nc(-c3cccc4ccccc34)cc(=O)n2[nH]1
InChIInChI=1S/C18H14N4O3/c1-2-25-17(24)16-20-18-19-14(10-15(23)22(18)21-16)13-9-5-7-11-6-3-4-8-12(11)13/h3-10H,2H2,1H3,(H,19,20,21)
InChIKeyAOTFXKRDYFZLHN-UHFFFAOYSA-N
MW334.34 g/mol
LogP2.41
Rot. Bonds3

About ethyl 5-naphthalen-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

ethyl 5-naphthalen-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 17160025) has the molecular formula C18H14N4O3 and a molecular weight of 334.34 g/mol. Its IUPAC name is ethyl 5-naphthalen-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-naphthalen-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID17160025
Molecular FormulaC18H14N4O3
Molecular Weight334.34 g/mol
Exact Mass334.11
IUPAC Nameethyl 5-naphthalen-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nc2nc(-c3cccc4ccccc34)cc(=O)n2[nH]1
InChIInChI=1S/C18H14N4O3/c1-2-25-17(24)16-20-18-19-14(10-15(23)22(18)21-16)13-9-5-7-11-6-3-4-8-12(11)13/h3-10H,2H2,1H3,(H,19,20,21)
InChIKeyAOTFXKRDYFZLHN-UHFFFAOYSA-N
XLogP2.41
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 5-naphthalen-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate with MolForge

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Related Compounds

5-(2-chlorophenyl)-2-ethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 17147880
ethyl 5-(2-nitrophenyl)-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 66974735
ethyl 5-methyl-2-naphthalen-1-yl-1H-imidazole-4-carboxylate
CID 53404405
diethyl 2-naphthalen-1-ylazulene-1,3-dicarboxylate
CID 10834680
ethyl 7-oxo-5-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 66974750
ethyl 2-[(3-naphthalen-1-yl-1H-pyrazole-5-carbonyl)amino]benzoate
CID 51046380
methyl 2-[[5-(2-chlorophenyl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate
CID 17147889
ethyl 4,5-dinaphthalen-1-yl-3,6-bis(trifluoromethyl)pyridine-2-carboxylate
CID 135030027
ethyl 1-naphthalen-1-yl-4-oxoquinolizine-3-carboxylate
CID 15632065
(7-methyl-2-oxochromen-4-yl)methyl 2-naphthalen-1-ylquinoline-4-carboxylate
CID 4315266
ethyl 5-methyl-4-naphthalen-1-yl-1H-pyrrole-3-carboxylate
CID 18670784
6,8-dimethyl-2-naphthalen-1-ylpyrido[1,2-a]pyrimidin-4-one
CID 10828075

Frequently Asked Questions

What is the IUPAC name of ethyl 5-naphthalen-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of ethyl 5-naphthalen-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 17160025) is ethyl 5-naphthalen-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 5-naphthalen-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 5-naphthalen-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is CCOC(=O)c1nc2nc(-c3cccc4ccccc34)cc(=O)n2[nH]1.
What is the InChIKey of ethyl 5-naphthalen-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is AOTFXKRDYFZLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O3/c1-2-25-17(24)16-20-18-19-14(10-15(23)22(18)21-16)13-9-5-7-11-6-3-4-8-12(11)13/h3-10H,2H2,1H3,(H,19,20,21).
What are the key properties of ethyl 5-naphthalen-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
ethyl 5-naphthalen-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 334.34 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-naphthalen-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 17160025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).