2-[4-[4-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)butyl]piperazin-1-yl]benzonitrile

C19H24N6O2 — CID 118713094

IUPAC2-[4-[4-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)butyl]piperazin-1-yl]benzonitrile
SMILESCn1c(=O)cnn(CCCCN2CCN(c3ccccc3C#N)CC2)c1=O
InChIInChI=1S/C19H24N6O2/c1-22-18(26)15-21-25(19(22)27)9-5-4-8-23-10-12-24(13-11-23)17-7-3-2-6-16(17)14-20/h2-3,6-7,15H,4-5,8-13H2,1H3
InChIKeyZKNQRQDTAWUUJL-UHFFFAOYSA-N
MW368.44 g/mol
LogP0.42
Rot. Bonds6

About 2-[4-[4-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)butyl]piperazin-1-yl]benzonitrile

2-[4-[4-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)butyl]piperazin-1-yl]benzonitrile (PubChem CID 118713094) has the molecular formula C19H24N6O2 and a molecular weight of 368.44 g/mol. Its IUPAC name is 2-[4-[4-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)butyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[4-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)butyl]piperazin-1-yl]benzonitrile
PubChem CID118713094
Molecular FormulaC19H24N6O2
Molecular Weight368.44 g/mol
Exact Mass368.20
IUPAC Name2-[4-[4-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)butyl]piperazin-1-yl]benzonitrile
SMILESCn1c(=O)cnn(CCCCN2CCN(c3ccccc3C#N)CC2)c1=O
InChIInChI=1S/C19H24N6O2/c1-22-18(26)15-21-25(19(22)27)9-5-4-8-23-10-12-24(13-11-23)17-7-3-2-6-16(17)14-20/h2-3,6-7,15H,4-5,8-13H2,1H3
InChIKeyZKNQRQDTAWUUJL-UHFFFAOYSA-N
XLogP0.42
TPSA87.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)butyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 2-[4-[4-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)butyl]piperazin-1-yl]benzonitrile (CID 118713094) is 2-[4-[4-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)butyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[4-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)butyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[4-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)butyl]piperazin-1-yl]benzonitrile is Cn1c(=O)cnn(CCCCN2CCN(c3ccccc3C#N)CC2)c1=O.
What is the InChIKey of 2-[4-[4-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)butyl]piperazin-1-yl]benzonitrile?
The InChIKey is ZKNQRQDTAWUUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O2/c1-22-18(26)15-21-25(19(22)27)9-5-4-8-23-10-12-24(13-11-23)17-7-3-2-6-16(17)14-20/h2-3,6-7,15H,4-5,8-13H2,1H3.
What are the key properties of 2-[4-[4-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)butyl]piperazin-1-yl]benzonitrile?
2-[4-[4-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)butyl]piperazin-1-yl]benzonitrile has a molecular weight of 368.44 g/mol, XLogP of 0.42, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)butyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 118713094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).