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

C25H19N5O3 — CID 122186825

IUPAC2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one
SMILESCOc1cccc(-c2nnc(Cn3nc(-c4ccccc4)c(-c4ccccc4)nc3=O)o2)c1
InChIInChI=1S/C25H19N5O3/c1-32-20-14-8-13-19(15-20)24-28-27-21(33-24)16-30-25(31)26-22(17-9-4-2-5-10-17)23(29-30)18-11-6-3-7-12-18/h2-15H,16H2,1H3
InChIKeyMKKGXFIGSVXTLC-UHFFFAOYSA-N
MW437.46 g/mol
LogP4.08
Rot. Bonds6

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

2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one (PubChem CID 122186825) has the molecular formula C25H19N5O3 and a molecular weight of 437.46 g/mol. Its IUPAC name is 2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one.

Molecular Properties

Compound Name2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one
PubChem CID122186825
Molecular FormulaC25H19N5O3
Molecular Weight437.46 g/mol
Exact Mass437.15
IUPAC Name2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one
SMILESCOc1cccc(-c2nnc(Cn3nc(-c4ccccc4)c(-c4ccccc4)nc3=O)o2)c1
InChIInChI=1S/C25H19N5O3/c1-32-20-14-8-13-19(15-20)24-28-27-21(33-24)16-30-25(31)26-22(17-9-4-2-5-10-17)23(29-30)18-11-6-3-7-12-18/h2-15H,16H2,1H3
InChIKeyMKKGXFIGSVXTLC-UHFFFAOYSA-N
XLogP4.08
TPSA95.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one?
The IUPAC name of 2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one (CID 122186825) is 2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one.
What is the SMILES notation for 2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one?
The canonical SMILES for 2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one is COc1cccc(-c2nnc(Cn3nc(-c4ccccc4)c(-c4ccccc4)nc3=O)o2)c1.
What is the InChIKey of 2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one?
The InChIKey is MKKGXFIGSVXTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O3/c1-32-20-14-8-13-19(15-20)24-28-27-21(33-24)16-30-25(31)26-22(17-9-4-2-5-10-17)23(29-30)18-11-6-3-7-12-18/h2-15H,16H2,1H3.
What are the key properties of 2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one?
2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one has a molecular weight of 437.46 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one is sourced from PubChem (CID 122186825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).