4-[(2-benzyl-3,5-dioxo-6-phenyl-1,2,4-triazin-4-yl)methyl]benzonitrile

C24H18N4O2 — CID 171781835

IUPAC4-[(2-benzyl-3,5-dioxo-6-phenyl-1,2,4-triazin-4-yl)methyl]benzonitrile
SMILESN#Cc1ccc(Cn2c(=O)c(-c3ccccc3)nn(Cc3ccccc3)c2=O)cc1
InChIInChI=1S/C24H18N4O2/c25-15-18-11-13-20(14-12-18)16-27-23(29)22(21-9-5-2-6-10-21)26-28(24(27)30)17-19-7-3-1-4-8-19/h1-14H,16-17H2
InChIKeyURDRJSPQHGYMKV-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.04
Rot. Bonds5

About 4-[(2-benzyl-3,5-dioxo-6-phenyl-1,2,4-triazin-4-yl)methyl]benzonitrile

4-[(2-benzyl-3,5-dioxo-6-phenyl-1,2,4-triazin-4-yl)methyl]benzonitrile (PubChem CID 171781835) has the molecular formula C24H18N4O2 and a molecular weight of 394.43 g/mol. Its IUPAC name is 4-[(2-benzyl-3,5-dioxo-6-phenyl-1,2,4-triazin-4-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(2-benzyl-3,5-dioxo-6-phenyl-1,2,4-triazin-4-yl)methyl]benzonitrile
PubChem CID171781835
Molecular FormulaC24H18N4O2
Molecular Weight394.43 g/mol
Exact Mass394.14
IUPAC Name4-[(2-benzyl-3,5-dioxo-6-phenyl-1,2,4-triazin-4-yl)methyl]benzonitrile
SMILESN#Cc1ccc(Cn2c(=O)c(-c3ccccc3)nn(Cc3ccccc3)c2=O)cc1
InChIInChI=1S/C24H18N4O2/c25-15-18-11-13-20(14-12-18)16-27-23(29)22(21-9-5-2-6-10-21)26-28(24(27)30)17-19-7-3-1-4-8-19/h1-14H,16-17H2
InChIKeyURDRJSPQHGYMKV-UHFFFAOYSA-N
XLogP3.04
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-benzyl-3,5-dioxo-6-phenyl-1,2,4-triazin-4-yl)methyl]benzonitrile?
The IUPAC name of 4-[(2-benzyl-3,5-dioxo-6-phenyl-1,2,4-triazin-4-yl)methyl]benzonitrile (CID 171781835) is 4-[(2-benzyl-3,5-dioxo-6-phenyl-1,2,4-triazin-4-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(2-benzyl-3,5-dioxo-6-phenyl-1,2,4-triazin-4-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(2-benzyl-3,5-dioxo-6-phenyl-1,2,4-triazin-4-yl)methyl]benzonitrile is N#Cc1ccc(Cn2c(=O)c(-c3ccccc3)nn(Cc3ccccc3)c2=O)cc1.
What is the InChIKey of 4-[(2-benzyl-3,5-dioxo-6-phenyl-1,2,4-triazin-4-yl)methyl]benzonitrile?
The InChIKey is URDRJSPQHGYMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O2/c25-15-18-11-13-20(14-12-18)16-27-23(29)22(21-9-5-2-6-10-21)26-28(24(27)30)17-19-7-3-1-4-8-19/h1-14H,16-17H2.
What are the key properties of 4-[(2-benzyl-3,5-dioxo-6-phenyl-1,2,4-triazin-4-yl)methyl]benzonitrile?
4-[(2-benzyl-3,5-dioxo-6-phenyl-1,2,4-triazin-4-yl)methyl]benzonitrile has a molecular weight of 394.43 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-benzyl-3,5-dioxo-6-phenyl-1,2,4-triazin-4-yl)methyl]benzonitrile is sourced from PubChem (CID 171781835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).