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

C14H12ClN5O3 — CID 5310213

IUPACmethyl 2-[3-(3-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
SMILESCOC(=O)C(C)n1cnc2c(nnn2-c2cccc(Cl)c2)c1=O
InChIInChI=1S/C14H12ClN5O3/c1-8(14(22)23-2)19-7-16-12-11(13(19)21)17-18-20(12)10-5-3-4-9(15)6-10/h3-8H,1-2H3
InChIKeyKLDSBYYBUJKJKB-UHFFFAOYSA-N
MW333.74 g/mol
LogP1.36
Rot. Bonds3

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

methyl 2-[3-(3-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate (PubChem CID 5310213) has the molecular formula C14H12ClN5O3 and a molecular weight of 333.74 g/mol. Its IUPAC name is methyl 2-[3-(3-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[3-(3-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
PubChem CID5310213
Molecular FormulaC14H12ClN5O3
Molecular Weight333.74 g/mol
Exact Mass333.06
IUPAC Namemethyl 2-[3-(3-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
SMILESCOC(=O)C(C)n1cnc2c(nnn2-c2cccc(Cl)c2)c1=O
InChIInChI=1S/C14H12ClN5O3/c1-8(14(22)23-2)19-7-16-12-11(13(19)21)17-18-20(12)10-5-3-4-9(15)6-10/h3-8H,1-2H3
InChIKeyKLDSBYYBUJKJKB-UHFFFAOYSA-N
XLogP1.36
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.74
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(3-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate?
The IUPAC name of methyl 2-[3-(3-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate (CID 5310213) is methyl 2-[3-(3-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate.
What is the SMILES notation for methyl 2-[3-(3-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate?
The canonical SMILES for methyl 2-[3-(3-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate is COC(=O)C(C)n1cnc2c(nnn2-c2cccc(Cl)c2)c1=O.
What is the InChIKey of methyl 2-[3-(3-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate?
The InChIKey is KLDSBYYBUJKJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5O3/c1-8(14(22)23-2)19-7-16-12-11(13(19)21)17-18-20(12)10-5-3-4-9(15)6-10/h3-8H,1-2H3.
What are the key properties of methyl 2-[3-(3-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate?
methyl 2-[3-(3-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate has a molecular weight of 333.74 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(3-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate is sourced from PubChem (CID 5310213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).