6-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-phenyl-4-propyl-1,2,4-triazine-3,5-dione

C20H16ClN5O3 — CID 2822554

IUPAC6-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-phenyl-4-propyl-1,2,4-triazine-3,5-dione
SMILESCCCn1c(=O)c(-c2noc(-c3ccc(Cl)cc3)n2)nn(-c2ccccc2)c1=O
InChIInChI=1S/C20H16ClN5O3/c1-2-12-25-19(27)16(23-26(20(25)28)15-6-4-3-5-7-15)17-22-18(29-24-17)13-8-10-14(21)11-9-13/h3-11H,2,12H2,1H3
InChIKeyPSGUAONUCVFVBH-UHFFFAOYSA-N
MW409.83 g/mol
LogP3.17
Rot. Bonds5

About 6-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-phenyl-4-propyl-1,2,4-triazine-3,5-dione

6-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-phenyl-4-propyl-1,2,4-triazine-3,5-dione (PubChem CID 2822554) has the molecular formula C20H16ClN5O3 and a molecular weight of 409.83 g/mol. Its IUPAC name is 6-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-phenyl-4-propyl-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-phenyl-4-propyl-1,2,4-triazine-3,5-dione
PubChem CID2822554
Molecular FormulaC20H16ClN5O3
Molecular Weight409.83 g/mol
Exact Mass409.09
IUPAC Name6-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-phenyl-4-propyl-1,2,4-triazine-3,5-dione
SMILESCCCn1c(=O)c(-c2noc(-c3ccc(Cl)cc3)n2)nn(-c2ccccc2)c1=O
InChIInChI=1S/C20H16ClN5O3/c1-2-12-25-19(27)16(23-26(20(25)28)15-6-4-3-5-7-15)17-22-18(29-24-17)13-8-10-14(21)11-9-13/h3-11H,2,12H2,1H3
InChIKeyPSGUAONUCVFVBH-UHFFFAOYSA-N
XLogP3.17
TPSA95.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.83
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-phenyl-4-propyl-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-phenyl-4-propyl-1,2,4-triazine-3,5-dione (CID 2822554) is 6-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-phenyl-4-propyl-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-phenyl-4-propyl-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-phenyl-4-propyl-1,2,4-triazine-3,5-dione is CCCn1c(=O)c(-c2noc(-c3ccc(Cl)cc3)n2)nn(-c2ccccc2)c1=O.
What is the InChIKey of 6-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-phenyl-4-propyl-1,2,4-triazine-3,5-dione?
The InChIKey is PSGUAONUCVFVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O3/c1-2-12-25-19(27)16(23-26(20(25)28)15-6-4-3-5-7-15)17-22-18(29-24-17)13-8-10-14(21)11-9-13/h3-11H,2,12H2,1H3.
What are the key properties of 6-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-phenyl-4-propyl-1,2,4-triazine-3,5-dione?
6-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-phenyl-4-propyl-1,2,4-triazine-3,5-dione has a molecular weight of 409.83 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-phenyl-4-propyl-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 2822554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).