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

C15H14ClN5O3 — CID 5310280

IUPACethyl 2-[3-(3-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
SMILESCCOC(=O)C(C)n1cnc2c(nnn2-c2cccc(Cl)c2)c1=O
InChIInChI=1S/C15H14ClN5O3/c1-3-24-15(23)9(2)20-8-17-13-12(14(20)22)18-19-21(13)11-6-4-5-10(16)7-11/h4-9H,3H2,1-2H3
InChIKeyHTUFOGYSNKRIGE-UHFFFAOYSA-N
MW347.76 g/mol
LogP1.75
Rot. Bonds4

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

ethyl 2-[3-(3-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate (PubChem CID 5310280) has the molecular formula C15H14ClN5O3 and a molecular weight of 347.76 g/mol. Its IUPAC name is ethyl 2-[3-(3-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[3-(3-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
PubChem CID5310280
Molecular FormulaC15H14ClN5O3
Molecular Weight347.76 g/mol
Exact Mass347.08
IUPAC Nameethyl 2-[3-(3-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
SMILESCCOC(=O)C(C)n1cnc2c(nnn2-c2cccc(Cl)c2)c1=O
InChIInChI=1S/C15H14ClN5O3/c1-3-24-15(23)9(2)20-8-17-13-12(14(20)22)18-19-21(13)11-6-4-5-10(16)7-11/h4-9H,3H2,1-2H3
InChIKeyHTUFOGYSNKRIGE-UHFFFAOYSA-N
XLogP1.75
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.76
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl (2R)-2-[3-(3-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
CID 40504125
ethyl (2R)-2-[3-(4-ethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
CID 7159589
ethyl (2R)-2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
CID 7476115
methyl (2S)-2-[3-(4-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
CID 7476067
ethyl 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
CID 3241944
ethyl 2-[3-(4-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-3-oxobutanoate
CID 43935935
ethyl (2R)-2-[3-(3,4-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]butanoate
CID 7476428
ethyl (2R)-2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate
CID 7163495
ethyl (2R)-2-[3-(3-chlorophenyl)-1-ethyl-2,6-dioxopurin-7-yl]propanoate
CID 93329570
3-(3-chlorophenyl)-6-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 20869665
ethyl (2R)-2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-3-oxobutanoate
CID 7476534
methyl (2S)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
CID 7111187

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(3-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate?
The IUPAC name of ethyl 2-[3-(3-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate (CID 5310280) is ethyl 2-[3-(3-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate.
What is the SMILES notation for ethyl 2-[3-(3-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate?
The canonical SMILES for ethyl 2-[3-(3-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate is CCOC(=O)C(C)n1cnc2c(nnn2-c2cccc(Cl)c2)c1=O.
What is the InChIKey of ethyl 2-[3-(3-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate?
The InChIKey is HTUFOGYSNKRIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN5O3/c1-3-24-15(23)9(2)20-8-17-13-12(14(20)22)18-19-21(13)11-6-4-5-10(16)7-11/h4-9H,3H2,1-2H3.
What are the key properties of ethyl 2-[3-(3-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate?
ethyl 2-[3-(3-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate has a molecular weight of 347.76 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(3-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate is sourced from PubChem (CID 5310280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).