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

C16H14ClN7O2 — CID 126752132

IUPAC6-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one
SMILESCn1nnc2ncn(Cc3nc(CCc4ccc(Cl)cc4)no3)c(=O)c21
InChIInChI=1S/C16H14ClN7O2/c1-23-14-15(20-22-23)18-9-24(16(14)25)8-13-19-12(21-26-13)7-4-10-2-5-11(17)6-3-10/h2-3,5-6,9H,4,7-8H2,1H3
InChIKeySHWCBWQBBUIXTP-UHFFFAOYSA-N
MW371.79 g/mol
LogP1.39
Rot. Bonds5

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

6-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one (PubChem CID 126752132) has the molecular formula C16H14ClN7O2 and a molecular weight of 371.79 g/mol. Its IUPAC name is 6-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one
PubChem CID126752132
Molecular FormulaC16H14ClN7O2
Molecular Weight371.79 g/mol
Exact Mass371.09
IUPAC Name6-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one
SMILESCn1nnc2ncn(Cc3nc(CCc4ccc(Cl)cc4)no3)c(=O)c21
InChIInChI=1S/C16H14ClN7O2/c1-23-14-15(20-22-23)18-9-24(16(14)25)8-13-19-12(21-26-13)7-4-10-2-5-11(17)6-3-10/h2-3,5-6,9H,4,7-8H2,1H3
InChIKeySHWCBWQBBUIXTP-UHFFFAOYSA-N
XLogP1.39
TPSA104.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.79
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 6-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one (CID 126752132) is 6-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 6-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 6-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one is Cn1nnc2ncn(Cc3nc(CCc4ccc(Cl)cc4)no3)c(=O)c21.
What is the InChIKey of 6-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one?
The InChIKey is SHWCBWQBBUIXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN7O2/c1-23-14-15(20-22-23)18-9-24(16(14)25)8-13-19-12(21-26-13)7-4-10-2-5-11(17)6-3-10/h2-3,5-6,9H,4,7-8H2,1H3.
What are the key properties of 6-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one?
6-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one has a molecular weight of 371.79 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 126752132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).