N'-[3-(4-bromophenyl)-6-(4-chlorophenyl)-1,2,4-triazin-5-yl]ethane-1,2-diamine

C17H15BrClN5 — CID 171981751

IUPACN'-[3-(4-bromophenyl)-6-(4-chlorophenyl)-1,2,4-triazin-5-yl]ethane-1,2-diamine
SMILESNCCNc1nc(-c2ccc(Br)cc2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C17H15BrClN5/c18-13-5-1-12(2-6-13)16-22-17(21-10-9-20)15(23-24-16)11-3-7-14(19)8-4-11/h1-8H,9-10,20H2,(H,21,22,24)
InChIKeyIZZWRKBMNJIZTF-UHFFFAOYSA-N
MW404.70 g/mol
LogP3.99
Rot. Bonds5

About N'-[3-(4-bromophenyl)-6-(4-chlorophenyl)-1,2,4-triazin-5-yl]ethane-1,2-diamine

N'-[3-(4-bromophenyl)-6-(4-chlorophenyl)-1,2,4-triazin-5-yl]ethane-1,2-diamine (PubChem CID 171981751) has the molecular formula C17H15BrClN5 and a molecular weight of 404.70 g/mol. Its IUPAC name is N'-[3-(4-bromophenyl)-6-(4-chlorophenyl)-1,2,4-triazin-5-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[3-(4-bromophenyl)-6-(4-chlorophenyl)-1,2,4-triazin-5-yl]ethane-1,2-diamine
PubChem CID171981751
Molecular FormulaC17H15BrClN5
Molecular Weight404.70 g/mol
Exact Mass403.02
IUPAC NameN'-[3-(4-bromophenyl)-6-(4-chlorophenyl)-1,2,4-triazin-5-yl]ethane-1,2-diamine
SMILESNCCNc1nc(-c2ccc(Br)cc2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C17H15BrClN5/c18-13-5-1-12(2-6-13)16-22-17(21-10-9-20)15(23-24-16)11-3-7-14(19)8-4-11/h1-8H,9-10,20H2,(H,21,22,24)
InChIKeyIZZWRKBMNJIZTF-UHFFFAOYSA-N
XLogP3.99
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.70
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N'-[3-(4-bromophenyl)-6-(4-chlorophenyl)-1,2,4-triazin-5-yl]ethane-1,2-diamine 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 N'-[3-(4-bromophenyl)-6-(4-chlorophenyl)-1,2,4-triazin-5-yl]ethane-1,2-diamine?
The IUPAC name of N'-[3-(4-bromophenyl)-6-(4-chlorophenyl)-1,2,4-triazin-5-yl]ethane-1,2-diamine (CID 171981751) is N'-[3-(4-bromophenyl)-6-(4-chlorophenyl)-1,2,4-triazin-5-yl]ethane-1,2-diamine.
What is the SMILES notation for N'-[3-(4-bromophenyl)-6-(4-chlorophenyl)-1,2,4-triazin-5-yl]ethane-1,2-diamine?
The canonical SMILES for N'-[3-(4-bromophenyl)-6-(4-chlorophenyl)-1,2,4-triazin-5-yl]ethane-1,2-diamine is NCCNc1nc(-c2ccc(Br)cc2)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of N'-[3-(4-bromophenyl)-6-(4-chlorophenyl)-1,2,4-triazin-5-yl]ethane-1,2-diamine?
The InChIKey is IZZWRKBMNJIZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClN5/c18-13-5-1-12(2-6-13)16-22-17(21-10-9-20)15(23-24-16)11-3-7-14(19)8-4-11/h1-8H,9-10,20H2,(H,21,22,24).
What are the key properties of N'-[3-(4-bromophenyl)-6-(4-chlorophenyl)-1,2,4-triazin-5-yl]ethane-1,2-diamine?
N'-[3-(4-bromophenyl)-6-(4-chlorophenyl)-1,2,4-triazin-5-yl]ethane-1,2-diamine has a molecular weight of 404.70 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(4-bromophenyl)-6-(4-chlorophenyl)-1,2,4-triazin-5-yl]ethane-1,2-diamine is sourced from PubChem (CID 171981751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).