4-benzyl-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carbonitrile

C17H12N4O2 — CID 563927

IUPAC4-benzyl-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carbonitrile
SMILESN#Cc1nn(-c2ccccc2)c(=O)n(Cc2ccccc2)c1=O
InChIInChI=1S/C17H12N4O2/c18-11-15-16(22)20(12-13-7-3-1-4-8-13)17(23)21(19-15)14-9-5-2-6-10-14/h1-10H,12H2
InChIKeyKAMLAOKEMPFCDK-UHFFFAOYSA-N
MW304.31 g/mol
LogP1.31
Rot. Bonds3

About 4-benzyl-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carbonitrile

4-benzyl-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carbonitrile (PubChem CID 563927) has the molecular formula C17H12N4O2 and a molecular weight of 304.31 g/mol. Its IUPAC name is 4-benzyl-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name4-benzyl-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carbonitrile
PubChem CID563927
Molecular FormulaC17H12N4O2
Molecular Weight304.31 g/mol
Exact Mass304.10
IUPAC Name4-benzyl-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carbonitrile
SMILESN#Cc1nn(-c2ccccc2)c(=O)n(Cc2ccccc2)c1=O
InChIInChI=1S/C17H12N4O2/c18-11-15-16(22)20(12-13-7-3-1-4-8-13)17(23)21(19-15)14-9-5-2-6-10-14/h1-10H,12H2
InChIKeyKAMLAOKEMPFCDK-UHFFFAOYSA-N
XLogP1.31
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 4-benzyl-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carbonitrile (CID 563927) is 4-benzyl-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 4-benzyl-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 4-benzyl-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carbonitrile is N#Cc1nn(-c2ccccc2)c(=O)n(Cc2ccccc2)c1=O.
What is the InChIKey of 4-benzyl-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carbonitrile?
The InChIKey is KAMLAOKEMPFCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O2/c18-11-15-16(22)20(12-13-7-3-1-4-8-13)17(23)21(19-15)14-9-5-2-6-10-14/h1-10H,12H2.
What are the key properties of 4-benzyl-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carbonitrile?
4-benzyl-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carbonitrile has a molecular weight of 304.31 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 563927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).