2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one

C24H16ClN5O2 — CID 10813067

IUPAC2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one
SMILESO=c1nc(-c2ccccc2)c(-c2ccccc2)nn1Cc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C24H16ClN5O2/c25-19-13-11-18(12-14-19)23-28-27-20(32-23)15-30-24(31)26-21(16-7-3-1-4-8-16)22(29-30)17-9-5-2-6-10-17/h1-14H,15H2
InChIKeyQUBLCFFIKVKFME-UHFFFAOYSA-N
MW441.88 g/mol
LogP4.72
Rot. Bonds5

About 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one

2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one (PubChem CID 10813067) has the molecular formula C24H16ClN5O2 and a molecular weight of 441.88 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one
PubChem CID10813067
Molecular FormulaC24H16ClN5O2
Molecular Weight441.88 g/mol
Exact Mass441.10
IUPAC Name2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one
SMILESO=c1nc(-c2ccccc2)c(-c2ccccc2)nn1Cc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C24H16ClN5O2/c25-19-13-11-18(12-14-19)23-28-27-20(32-23)15-30-24(31)26-21(16-7-3-1-4-8-16)22(29-30)17-9-5-2-6-10-17/h1-14H,15H2
InChIKeyQUBLCFFIKVKFME-UHFFFAOYSA-N
XLogP4.72
TPSA86.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.88
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one?
The IUPAC name of 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one (CID 10813067) is 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one is O=c1nc(-c2ccccc2)c(-c2ccccc2)nn1Cc1nnc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one?
The InChIKey is QUBLCFFIKVKFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClN5O2/c25-19-13-11-18(12-14-19)23-28-27-20(32-23)15-30-24(31)26-21(16-7-3-1-4-8-16)22(29-30)17-9-5-2-6-10-17/h1-14H,15H2.
What are the key properties of 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one?
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one has a molecular weight of 441.88 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one is sourced from PubChem (CID 10813067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).