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

C14H12ClN5O3 — CID 20869667

IUPACethyl 2-[3-(3-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(nnn2-c2cccc(Cl)c2)c1=O
InChIInChI=1S/C14H12ClN5O3/c1-2-23-11(21)7-19-8-16-13-12(14(19)22)17-18-20(13)10-5-3-4-9(15)6-10/h3-6,8H,2,7H2,1H3
InChIKeyZHOUTZKFYQZINU-UHFFFAOYSA-N
MW333.74 g/mol
LogP1.19
Rot. Bonds4

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

ethyl 2-[3-(3-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate (PubChem CID 20869667) has the molecular formula C14H12ClN5O3 and a molecular weight of 333.74 g/mol. Its IUPAC name is ethyl 2-[3-(3-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(3-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate
PubChem CID20869667
Molecular FormulaC14H12ClN5O3
Molecular Weight333.74 g/mol
Exact Mass333.06
IUPAC Nameethyl 2-[3-(3-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(nnn2-c2cccc(Cl)c2)c1=O
InChIInChI=1S/C14H12ClN5O3/c1-2-23-11(21)7-19-8-16-13-12(14(19)22)17-18-20(13)10-5-3-4-9(15)6-10/h3-6,8H,2,7H2,1H3
InChIKeyZHOUTZKFYQZINU-UHFFFAOYSA-N
XLogP1.19
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.74
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(3-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate?
The IUPAC name of ethyl 2-[3-(3-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate (CID 20869667) is ethyl 2-[3-(3-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(3-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate?
The canonical SMILES for ethyl 2-[3-(3-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate is CCOC(=O)Cn1cnc2c(nnn2-c2cccc(Cl)c2)c1=O.
What is the InChIKey of ethyl 2-[3-(3-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate?
The InChIKey is ZHOUTZKFYQZINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5O3/c1-2-23-11(21)7-19-8-16-13-12(14(19)22)17-18-20(13)10-5-3-4-9(15)6-10/h3-6,8H,2,7H2,1H3.
What are the key properties of ethyl 2-[3-(3-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate?
ethyl 2-[3-(3-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate has a molecular weight of 333.74 g/mol, XLogP of 1.19, 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]acetate is sourced from PubChem (CID 20869667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).