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

C21H14ClN7O4 — CID 27374854

IUPAC6-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
SMILESO=c1c2nnn(Cc3cccc(Cl)c3)c2ncn1Cc1nc(-c2ccc3c(c2)OCO3)no1
InChIInChI=1S/C21H14ClN7O4/c22-14-3-1-2-12(6-14)8-29-20-18(25-27-29)21(30)28(10-23-20)9-17-24-19(26-33-17)13-4-5-15-16(7-13)32-11-31-15/h1-7,10H,8-9,11H2
InChIKeyGTXFACYAYYWHDG-UHFFFAOYSA-N
MW463.84 g/mol
LogP2.52
Rot. Bonds5

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

6-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one (PubChem CID 27374854) has the molecular formula C21H14ClN7O4 and a molecular weight of 463.84 g/mol. Its IUPAC name is 6-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
PubChem CID27374854
Molecular FormulaC21H14ClN7O4
Molecular Weight463.84 g/mol
Exact Mass463.08
IUPAC Name6-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
SMILESO=c1c2nnn(Cc3cccc(Cl)c3)c2ncn1Cc1nc(-c2ccc3c(c2)OCO3)no1
InChIInChI=1S/C21H14ClN7O4/c22-14-3-1-2-12(6-14)8-29-20-18(25-27-29)21(30)28(10-23-20)9-17-24-19(26-33-17)13-4-5-15-16(7-13)32-11-31-15/h1-7,10H,8-9,11H2
InChIKeyGTXFACYAYYWHDG-UHFFFAOYSA-N
XLogP2.52
TPSA122.98 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.84
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 6-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 6-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one (CID 27374854) is 6-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 6-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 6-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one is O=c1c2nnn(Cc3cccc(Cl)c3)c2ncn1Cc1nc(-c2ccc3c(c2)OCO3)no1.
What is the InChIKey of 6-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is GTXFACYAYYWHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN7O4/c22-14-3-1-2-12(6-14)8-29-20-18(25-27-29)21(30)28(10-23-20)9-17-24-19(26-33-17)13-4-5-15-16(7-13)32-11-31-15/h1-7,10H,8-9,11H2.
What are the key properties of 6-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
6-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 463.84 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 27374854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).