4-[amino(prop-2-enyl)amino]-6-(2-bromo-6-chlorophenyl)-1H-1,3,5-triazin-2-one

C12H11BrClN5O — CID 135609594

IUPAC4-[amino(prop-2-enyl)amino]-6-(2-bromo-6-chlorophenyl)-1H-1,3,5-triazin-2-one
SMILESC=CCN(N)c1nc(-c2c(Cl)cccc2Br)[nH]c(=O)n1
InChIInChI=1S/C12H11BrClN5O/c1-2-6-19(15)11-16-10(17-12(20)18-11)9-7(13)4-3-5-8(9)14/h2-5H,1,6,15H2,(H,16,17,18,20)
InChIKeyVPJRJKNISATGRR-UHFFFAOYSA-N
MW356.61 g/mol
LogP2.11
Rot. Bonds4

About 4-[amino(prop-2-enyl)amino]-6-(2-bromo-6-chlorophenyl)-1H-1,3,5-triazin-2-one

4-[amino(prop-2-enyl)amino]-6-(2-bromo-6-chlorophenyl)-1H-1,3,5-triazin-2-one (PubChem CID 135609594) has the molecular formula C12H11BrClN5O and a molecular weight of 356.61 g/mol. Its IUPAC name is 4-[amino(prop-2-enyl)amino]-6-(2-bromo-6-chlorophenyl)-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name4-[amino(prop-2-enyl)amino]-6-(2-bromo-6-chlorophenyl)-1H-1,3,5-triazin-2-one
PubChem CID135609594
Molecular FormulaC12H11BrClN5O
Molecular Weight356.61 g/mol
Exact Mass354.98
IUPAC Name4-[amino(prop-2-enyl)amino]-6-(2-bromo-6-chlorophenyl)-1H-1,3,5-triazin-2-one
SMILESC=CCN(N)c1nc(-c2c(Cl)cccc2Br)[nH]c(=O)n1
InChIInChI=1S/C12H11BrClN5O/c1-2-6-19(15)11-16-10(17-12(20)18-11)9-7(13)4-3-5-8(9)14/h2-5H,1,6,15H2,(H,16,17,18,20)
InChIKeyVPJRJKNISATGRR-UHFFFAOYSA-N
XLogP2.11
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.61
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[amino(prop-2-enyl)amino]-6-(2-bromo-6-chlorophenyl)-1H-1,3,5-triazin-2-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(prop-2-enyl)amino]-6-(2-bromo-6-chlorophenyl)-1H-1,3,5-triazin-2-one?
The IUPAC name of 4-[amino(prop-2-enyl)amino]-6-(2-bromo-6-chlorophenyl)-1H-1,3,5-triazin-2-one (CID 135609594) is 4-[amino(prop-2-enyl)amino]-6-(2-bromo-6-chlorophenyl)-1H-1,3,5-triazin-2-one.
What is the SMILES notation for 4-[amino(prop-2-enyl)amino]-6-(2-bromo-6-chlorophenyl)-1H-1,3,5-triazin-2-one?
The canonical SMILES for 4-[amino(prop-2-enyl)amino]-6-(2-bromo-6-chlorophenyl)-1H-1,3,5-triazin-2-one is C=CCN(N)c1nc(-c2c(Cl)cccc2Br)[nH]c(=O)n1.
What is the InChIKey of 4-[amino(prop-2-enyl)amino]-6-(2-bromo-6-chlorophenyl)-1H-1,3,5-triazin-2-one?
The InChIKey is VPJRJKNISATGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClN5O/c1-2-6-19(15)11-16-10(17-12(20)18-11)9-7(13)4-3-5-8(9)14/h2-5H,1,6,15H2,(H,16,17,18,20).
What are the key properties of 4-[amino(prop-2-enyl)amino]-6-(2-bromo-6-chlorophenyl)-1H-1,3,5-triazin-2-one?
4-[amino(prop-2-enyl)amino]-6-(2-bromo-6-chlorophenyl)-1H-1,3,5-triazin-2-one has a molecular weight of 356.61 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino(prop-2-enyl)amino]-6-(2-bromo-6-chlorophenyl)-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 135609594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).