6-phenyl-3-[4-(4-propylpiperazin-1-yl)anilino]-4H-1,2,4-triazin-5-one

C22H26N6O — CID 136779454

IUPAC6-phenyl-3-[4-(4-propylpiperazin-1-yl)anilino]-4H-1,2,4-triazin-5-one
SMILESCCCN1CCN(c2ccc(Nc3nnc(-c4ccccc4)c(=O)[nH]3)cc2)CC1
InChIInChI=1S/C22H26N6O/c1-2-12-27-13-15-28(16-14-27)19-10-8-18(9-11-19)23-22-24-21(29)20(25-26-22)17-6-4-3-5-7-17/h3-11H,2,12-16H2,1H3,(H2,23,24,26,29)
InChIKeyIRFYXXMTPZJJKX-UHFFFAOYSA-N
MW390.49 g/mol
LogP3.11
Rot. Bonds6

About 6-phenyl-3-[4-(4-propylpiperazin-1-yl)anilino]-4H-1,2,4-triazin-5-one

6-phenyl-3-[4-(4-propylpiperazin-1-yl)anilino]-4H-1,2,4-triazin-5-one (PubChem CID 136779454) has the molecular formula C22H26N6O and a molecular weight of 390.49 g/mol. Its IUPAC name is 6-phenyl-3-[4-(4-propylpiperazin-1-yl)anilino]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-phenyl-3-[4-(4-propylpiperazin-1-yl)anilino]-4H-1,2,4-triazin-5-one
PubChem CID136779454
Molecular FormulaC22H26N6O
Molecular Weight390.49 g/mol
Exact Mass390.22
IUPAC Name6-phenyl-3-[4-(4-propylpiperazin-1-yl)anilino]-4H-1,2,4-triazin-5-one
SMILESCCCN1CCN(c2ccc(Nc3nnc(-c4ccccc4)c(=O)[nH]3)cc2)CC1
InChIInChI=1S/C22H26N6O/c1-2-12-27-13-15-28(16-14-27)19-10-8-18(9-11-19)23-22-24-21(29)20(25-26-22)17-6-4-3-5-7-17/h3-11H,2,12-16H2,1H3,(H2,23,24,26,29)
InChIKeyIRFYXXMTPZJJKX-UHFFFAOYSA-N
XLogP3.11
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 6-phenyl-3-[4-(4-propylpiperazin-1-yl)anilino]-4H-1,2,4-triazin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-phenyl-3-[4-(4-propylpiperazin-1-yl)anilino]-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-phenyl-3-[4-(4-propylpiperazin-1-yl)anilino]-4H-1,2,4-triazin-5-one (CID 136779454) is 6-phenyl-3-[4-(4-propylpiperazin-1-yl)anilino]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-phenyl-3-[4-(4-propylpiperazin-1-yl)anilino]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-phenyl-3-[4-(4-propylpiperazin-1-yl)anilino]-4H-1,2,4-triazin-5-one is CCCN1CCN(c2ccc(Nc3nnc(-c4ccccc4)c(=O)[nH]3)cc2)CC1.
What is the InChIKey of 6-phenyl-3-[4-(4-propylpiperazin-1-yl)anilino]-4H-1,2,4-triazin-5-one?
The InChIKey is IRFYXXMTPZJJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O/c1-2-12-27-13-15-28(16-14-27)19-10-8-18(9-11-19)23-22-24-21(29)20(25-26-22)17-6-4-3-5-7-17/h3-11H,2,12-16H2,1H3,(H2,23,24,26,29).
What are the key properties of 6-phenyl-3-[4-(4-propylpiperazin-1-yl)anilino]-4H-1,2,4-triazin-5-one?
6-phenyl-3-[4-(4-propylpiperazin-1-yl)anilino]-4H-1,2,4-triazin-5-one has a molecular weight of 390.49 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-3-[4-(4-propylpiperazin-1-yl)anilino]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 136779454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).