4-amino-3-(benzylamino)-6-[(4-chlorophenyl)methyl]-1,2,4-triazin-5-one

C17H16ClN5O — CID 21422655

IUPAC4-amino-3-(benzylamino)-6-[(4-chlorophenyl)methyl]-1,2,4-triazin-5-one
SMILESNn1c(NCc2ccccc2)nnc(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C17H16ClN5O/c18-14-8-6-12(7-9-14)10-15-16(24)23(19)17(22-21-15)20-11-13-4-2-1-3-5-13/h1-9H,10-11,19H2,(H,20,22)
InChIKeyGESQSKZIEBXJDH-UHFFFAOYSA-N
MW341.80 g/mol
LogP2.21
Rot. Bonds5

About 4-amino-3-(benzylamino)-6-[(4-chlorophenyl)methyl]-1,2,4-triazin-5-one

4-amino-3-(benzylamino)-6-[(4-chlorophenyl)methyl]-1,2,4-triazin-5-one (PubChem CID 21422655) has the molecular formula C17H16ClN5O and a molecular weight of 341.80 g/mol. Its IUPAC name is 4-amino-3-(benzylamino)-6-[(4-chlorophenyl)methyl]-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-amino-3-(benzylamino)-6-[(4-chlorophenyl)methyl]-1,2,4-triazin-5-one
PubChem CID21422655
Molecular FormulaC17H16ClN5O
Molecular Weight341.80 g/mol
Exact Mass341.10
IUPAC Name4-amino-3-(benzylamino)-6-[(4-chlorophenyl)methyl]-1,2,4-triazin-5-one
SMILESNn1c(NCc2ccccc2)nnc(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C17H16ClN5O/c18-14-8-6-12(7-9-14)10-15-16(24)23(19)17(22-21-15)20-11-13-4-2-1-3-5-13/h1-9H,10-11,19H2,(H,20,22)
InChIKeyGESQSKZIEBXJDH-UHFFFAOYSA-N
XLogP2.21
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-amino-3-(benzylamino)-6-[(4-chlorophenyl)methyl]-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 4-amino-3-(benzylamino)-6-[(4-chlorophenyl)methyl]-1,2,4-triazin-5-one?
The IUPAC name of 4-amino-3-(benzylamino)-6-[(4-chlorophenyl)methyl]-1,2,4-triazin-5-one (CID 21422655) is 4-amino-3-(benzylamino)-6-[(4-chlorophenyl)methyl]-1,2,4-triazin-5-one.
What is the SMILES notation for 4-amino-3-(benzylamino)-6-[(4-chlorophenyl)methyl]-1,2,4-triazin-5-one?
The canonical SMILES for 4-amino-3-(benzylamino)-6-[(4-chlorophenyl)methyl]-1,2,4-triazin-5-one is Nn1c(NCc2ccccc2)nnc(Cc2ccc(Cl)cc2)c1=O.
What is the InChIKey of 4-amino-3-(benzylamino)-6-[(4-chlorophenyl)methyl]-1,2,4-triazin-5-one?
The InChIKey is GESQSKZIEBXJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O/c18-14-8-6-12(7-9-14)10-15-16(24)23(19)17(22-21-15)20-11-13-4-2-1-3-5-13/h1-9H,10-11,19H2,(H,20,22).
What are the key properties of 4-amino-3-(benzylamino)-6-[(4-chlorophenyl)methyl]-1,2,4-triazin-5-one?
4-amino-3-(benzylamino)-6-[(4-chlorophenyl)methyl]-1,2,4-triazin-5-one has a molecular weight of 341.80 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(benzylamino)-6-[(4-chlorophenyl)methyl]-1,2,4-triazin-5-one is sourced from PubChem (CID 21422655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).