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

C18H12ClN7O2S — CID 50786946

IUPAC3-[(3-chlorophenyl)methyl]-6-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-7-one
SMILESO=c1c2nnn(Cc3cccc(Cl)c3)c2ncn1Cc1nc(-c2cccs2)no1
InChIInChI=1S/C18H12ClN7O2S/c19-12-4-1-3-11(7-12)8-26-17-15(22-24-26)18(27)25(10-20-17)9-14-21-16(23-28-14)13-5-2-6-29-13/h1-7,10H,8-9H2
InChIKeyXJWBUZAAVCPIPA-UHFFFAOYSA-N
MW425.86 g/mol
LogP2.85
Rot. Bonds5

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

3-[(3-chlorophenyl)methyl]-6-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-7-one (PubChem CID 50786946) has the molecular formula C18H12ClN7O2S and a molecular weight of 425.86 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methyl]-6-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methyl]-6-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-7-one
PubChem CID50786946
Molecular FormulaC18H12ClN7O2S
Molecular Weight425.86 g/mol
Exact Mass425.05
IUPAC Name3-[(3-chlorophenyl)methyl]-6-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-7-one
SMILESO=c1c2nnn(Cc3cccc(Cl)c3)c2ncn1Cc1nc(-c2cccs2)no1
InChIInChI=1S/C18H12ClN7O2S/c19-12-4-1-3-11(7-12)8-26-17-15(22-24-26)18(27)25(10-20-17)9-14-21-16(23-28-14)13-5-2-6-29-13/h1-7,10H,8-9H2
InChIKeyXJWBUZAAVCPIPA-UHFFFAOYSA-N
XLogP2.85
TPSA104.52 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.86
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

3-[(3-chlorophenyl)methyl]-6-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one
CID 45499190
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
3-[(4-fluorophenyl)methyl]-6-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one
CID 50787136
3-[(3-fluorophenyl)methyl]-6-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one
CID 27374874
3-[(3-fluorophenyl)methyl]-6-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one
CID 45499320
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
3-[(4-fluorophenyl)methyl]-6-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one
CID 45499211
3,6-dibenzyltriazolo[4,5-d]pyrimidin-7-one
CID 561455
3-[(2-methylphenyl)methyl]-6-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 27374214
3-[(4-fluorophenyl)methyl]-6-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one
CID 45499208
3-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 34773490
2-[3-[(3-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(2,4-dimethylphenyl)acetamide
CID 45030209

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methyl]-6-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-[(3-chlorophenyl)methyl]-6-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-7-one (CID 50786946) is 3-[(3-chlorophenyl)methyl]-6-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-[(3-chlorophenyl)methyl]-6-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-[(3-chlorophenyl)methyl]-6-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-7-one is O=c1c2nnn(Cc3cccc(Cl)c3)c2ncn1Cc1nc(-c2cccs2)no1.
What is the InChIKey of 3-[(3-chlorophenyl)methyl]-6-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is XJWBUZAAVCPIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN7O2S/c19-12-4-1-3-11(7-12)8-26-17-15(22-24-26)18(27)25(10-20-17)9-14-21-16(23-28-14)13-5-2-6-29-13/h1-7,10H,8-9H2.
What are the key properties of 3-[(3-chlorophenyl)methyl]-6-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-7-one?
3-[(3-chlorophenyl)methyl]-6-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 425.86 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methyl]-6-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 50786946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).