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

C14H12ClN5O3 — CID 3243637

IUPACmethyl 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate
SMILESCOC(=O)Cn1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C14H12ClN5O3/c1-23-11(21)7-19-8-16-13-12(14(19)22)17-18-20(13)6-9-2-4-10(15)5-3-9/h2-5,8H,6-7H2,1H3
InChIKeyWDCFPACKWAIZQU-UHFFFAOYSA-N
MW333.74 g/mol
LogP0.86
Rot. Bonds4

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

methyl 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate (PubChem CID 3243637) has the molecular formula C14H12ClN5O3 and a molecular weight of 333.74 g/mol. Its IUPAC name is methyl 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate
PubChem CID3243637
Molecular FormulaC14H12ClN5O3
Molecular Weight333.74 g/mol
Exact Mass333.06
IUPAC Namemethyl 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate
SMILESCOC(=O)Cn1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C14H12ClN5O3/c1-23-11(21)7-19-8-16-13-12(14(19)22)17-18-20(13)6-9-2-4-10(15)5-3-9/h2-5,8H,6-7H2,1H3
InChIKeyWDCFPACKWAIZQU-UHFFFAOYSA-N
XLogP0.86
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 ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate?
The IUPAC name of methyl 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate (CID 3243637) is methyl 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate.
What is the SMILES notation for methyl 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate?
The canonical SMILES for methyl 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate is COC(=O)Cn1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O.
What is the InChIKey of methyl 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate?
The InChIKey is WDCFPACKWAIZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5O3/c1-23-11(21)7-19-8-16-13-12(14(19)22)17-18-20(13)6-9-2-4-10(15)5-3-9/h2-5,8H,6-7H2,1H3.
What are the key properties of methyl 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate?
methyl 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate has a molecular weight of 333.74 g/mol, XLogP of 0.86, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate is sourced from PubChem (CID 3243637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).