3-[(4-chlorophenyl)methyl]-6-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one

C23H20ClN7O4 — CID 27375738

IUPAC3-[(4-chlorophenyl)methyl]-6-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one
SMILESCCOc1ccc(-c2noc(Cn3cnc4c(nnn4Cc4ccc(Cl)cc4)c3=O)n2)cc1OC
InChIInChI=1S/C23H20ClN7O4/c1-3-34-17-9-6-15(10-18(17)33-2)21-26-19(35-28-21)12-30-13-25-22-20(23(30)32)27-29-31(22)11-14-4-7-16(24)8-5-14/h4-10,13H,3,11-12H2,1-2H3
InChIKeyNSOYICDPPJLYRD-UHFFFAOYSA-N
MW493.91 g/mol
LogP3.20
Rot. Bonds8

About 3-[(4-chlorophenyl)methyl]-6-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one

3-[(4-chlorophenyl)methyl]-6-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one (PubChem CID 27375738) has the molecular formula C23H20ClN7O4 and a molecular weight of 493.91 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-6-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-6-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one
PubChem CID27375738
Molecular FormulaC23H20ClN7O4
Molecular Weight493.91 g/mol
Exact Mass493.13
IUPAC Name3-[(4-chlorophenyl)methyl]-6-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one
SMILESCCOc1ccc(-c2noc(Cn3cnc4c(nnn4Cc4ccc(Cl)cc4)c3=O)n2)cc1OC
InChIInChI=1S/C23H20ClN7O4/c1-3-34-17-9-6-15(10-18(17)33-2)21-26-19(35-28-21)12-30-13-25-22-20(23(30)32)27-29-31(22)11-14-4-7-16(24)8-5-14/h4-10,13H,3,11-12H2,1-2H3
InChIKeyNSOYICDPPJLYRD-UHFFFAOYSA-N
XLogP3.20
TPSA122.98 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.91
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-6-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-6-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one (CID 27375738) is 3-[(4-chlorophenyl)methyl]-6-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-6-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-6-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one is CCOc1ccc(-c2noc(Cn3cnc4c(nnn4Cc4ccc(Cl)cc4)c3=O)n2)cc1OC.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-6-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is NSOYICDPPJLYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN7O4/c1-3-34-17-9-6-15(10-18(17)33-2)21-26-19(35-28-21)12-30-13-25-22-20(23(30)32)27-29-31(22)11-14-4-7-16(24)8-5-14/h4-10,13H,3,11-12H2,1-2H3.
What are the key properties of 3-[(4-chlorophenyl)methyl]-6-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one?
3-[(4-chlorophenyl)methyl]-6-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 493.91 g/mol, XLogP of 3.20, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-6-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 27375738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).