ethyl 2-methyl-2-[3-(3-methylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate

C17H19N5O3 — CID 7476250

IUPACethyl 2-methyl-2-[3-(3-methylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
SMILESCCOC(=O)C(C)(C)n1cnc2c(nnn2-c2cccc(C)c2)c1=O
InChIInChI=1S/C17H19N5O3/c1-5-25-16(24)17(3,4)21-10-18-14-13(15(21)23)19-20-22(14)12-8-6-7-11(2)9-12/h6-10H,5H2,1-4H3
InChIKeyORBBBNDDOYXNHR-UHFFFAOYSA-N
MW341.37 g/mol
LogP1.58
Rot. Bonds4

About ethyl 2-methyl-2-[3-(3-methylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate

ethyl 2-methyl-2-[3-(3-methylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate (PubChem CID 7476250) has the molecular formula C17H19N5O3 and a molecular weight of 341.37 g/mol. Its IUPAC name is ethyl 2-methyl-2-[3-(3-methylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[3-(3-methylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
PubChem CID7476250
Molecular FormulaC17H19N5O3
Molecular Weight341.37 g/mol
Exact Mass341.15
IUPAC Nameethyl 2-methyl-2-[3-(3-methylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
SMILESCCOC(=O)C(C)(C)n1cnc2c(nnn2-c2cccc(C)c2)c1=O
InChIInChI=1S/C17H19N5O3/c1-5-25-16(24)17(3,4)21-10-18-14-13(15(21)23)19-20-22(14)12-8-6-7-11(2)9-12/h6-10H,5H2,1-4H3
InChIKeyORBBBNDDOYXNHR-UHFFFAOYSA-N
XLogP1.58
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-[3-(3,4-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-2-methylpropanoate
CID 7476429
ethyl 2-[3-(3-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
CID 5310280
ethyl (2R)-2-[3-(3-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
CID 40504125
2-[3-(3-methylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 7476213
3-(3-methylphenyl)-6-(naphthalen-1-ylmethyl)triazolo[4,5-d]pyrimidin-7-one
CID 7476241
ethyl (2R)-2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-3-oxobutanoate
CID 7476534
ethyl (2R)-2-[3-(3,4-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]butanoate
CID 7476428
3-(3-chlorophenyl)-6-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 20869665
2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 7200001
ethyl (2S)-2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
CID 7476641
ethyl 5-amino-1-(3-methylphenyl)pyrazole-3-carboxylate
CID 75357933
N-tert-butyl-2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 7476454

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[3-(3-methylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate?
The IUPAC name of ethyl 2-methyl-2-[3-(3-methylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate (CID 7476250) is ethyl 2-methyl-2-[3-(3-methylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate.
What is the SMILES notation for ethyl 2-methyl-2-[3-(3-methylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate?
The canonical SMILES for ethyl 2-methyl-2-[3-(3-methylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate is CCOC(=O)C(C)(C)n1cnc2c(nnn2-c2cccc(C)c2)c1=O.
What is the InChIKey of ethyl 2-methyl-2-[3-(3-methylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate?
The InChIKey is ORBBBNDDOYXNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3/c1-5-25-16(24)17(3,4)21-10-18-14-13(15(21)23)19-20-22(14)12-8-6-7-11(2)9-12/h6-10H,5H2,1-4H3.
What are the key properties of ethyl 2-methyl-2-[3-(3-methylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate?
ethyl 2-methyl-2-[3-(3-methylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate has a molecular weight of 341.37 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[3-(3-methylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate is sourced from PubChem (CID 7476250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).