3-N-benzyl-5-N-(3-bromophenyl)-3-N-ethyl-1,2,4-triazine-3,5-diamine

C18H18BrN5 — CID 112951809

IUPAC3-N-benzyl-5-N-(3-bromophenyl)-3-N-ethyl-1,2,4-triazine-3,5-diamine
SMILESCCN(Cc1ccccc1)c1nncc(Nc2cccc(Br)c2)n1
InChIInChI=1S/C18H18BrN5/c1-2-24(13-14-7-4-3-5-8-14)18-22-17(12-20-23-18)21-16-10-6-9-15(19)11-16/h3-12H,2,13H2,1H3,(H,21,22,23)
InChIKeyXDUBGUAMBOWIHB-UHFFFAOYSA-N
MW384.28 g/mol
LogP4.40
Rot. Bonds6

About 3-N-benzyl-5-N-(3-bromophenyl)-3-N-ethyl-1,2,4-triazine-3,5-diamine

3-N-benzyl-5-N-(3-bromophenyl)-3-N-ethyl-1,2,4-triazine-3,5-diamine (PubChem CID 112951809) has the molecular formula C18H18BrN5 and a molecular weight of 384.28 g/mol. Its IUPAC name is 3-N-benzyl-5-N-(3-bromophenyl)-3-N-ethyl-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-benzyl-5-N-(3-bromophenyl)-3-N-ethyl-1,2,4-triazine-3,5-diamine
PubChem CID112951809
Molecular FormulaC18H18BrN5
Molecular Weight384.28 g/mol
Exact Mass383.07
IUPAC Name3-N-benzyl-5-N-(3-bromophenyl)-3-N-ethyl-1,2,4-triazine-3,5-diamine
SMILESCCN(Cc1ccccc1)c1nncc(Nc2cccc(Br)c2)n1
InChIInChI=1S/C18H18BrN5/c1-2-24(13-14-7-4-3-5-8-14)18-22-17(12-20-23-18)21-16-10-6-9-15(19)11-16/h3-12H,2,13H2,1H3,(H,21,22,23)
InChIKeyXDUBGUAMBOWIHB-UHFFFAOYSA-N
XLogP4.40
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.28
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-N-benzyl-5-N-(3-bromophenyl)-3-N-ethyl-1,2,4-triazine-3,5-diamine with MolForge

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

Launch Full Analysis

Related Compounds

3-N-benzyl-5-N-(3,4-dimethoxyphenyl)-3-N-ethyl-1,2,4-triazine-3,5-diamine
CID 112951788
3-N-benzyl-3-N-ethyl-5-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112951760
2-N-benzyl-4-N-(3-bromophenyl)-2-N,6-dimethylpyrimidine-2,4-diamine
CID 112917161
5-N-(3-bromophenyl)-3-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112953059
3-N-benzyl-3-N-ethyl-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112949867
methyl 3-[[3-[benzyl(propan-2-yl)amino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112959522
3-N-benzyl-3-N-ethyl-5-N-(2-morpholin-4-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112951804
5-N-benzyl-3-N-(4-bromophenyl)-5-N-ethyl-1,2,4-triazine-3,5-diamine
CID 112951632
5-N-(3-bromo-4-methylphenyl)-3-N,3-N-dipropyl-1,2,4-triazine-3,5-diamine
CID 112960966
4-N-benzyl-6-N-(3-bromophenyl)-4-N-methylpyrimidine-4,6-diamine
CID 112859531
3-N-benzyl-5-N-(4-methoxyphenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine
CID 112949471
3-N-benzyl-5-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-1,2,4-triazine-3,5-diamine
CID 112951706

Frequently Asked Questions

What is the IUPAC name of 3-N-benzyl-5-N-(3-bromophenyl)-3-N-ethyl-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-benzyl-5-N-(3-bromophenyl)-3-N-ethyl-1,2,4-triazine-3,5-diamine (CID 112951809) is 3-N-benzyl-5-N-(3-bromophenyl)-3-N-ethyl-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-benzyl-5-N-(3-bromophenyl)-3-N-ethyl-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-benzyl-5-N-(3-bromophenyl)-3-N-ethyl-1,2,4-triazine-3,5-diamine is CCN(Cc1ccccc1)c1nncc(Nc2cccc(Br)c2)n1.
What is the InChIKey of 3-N-benzyl-5-N-(3-bromophenyl)-3-N-ethyl-1,2,4-triazine-3,5-diamine?
The InChIKey is XDUBGUAMBOWIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN5/c1-2-24(13-14-7-4-3-5-8-14)18-22-17(12-20-23-18)21-16-10-6-9-15(19)11-16/h3-12H,2,13H2,1H3,(H,21,22,23).
What are the key properties of 3-N-benzyl-5-N-(3-bromophenyl)-3-N-ethyl-1,2,4-triazine-3,5-diamine?
3-N-benzyl-5-N-(3-bromophenyl)-3-N-ethyl-1,2,4-triazine-3,5-diamine has a molecular weight of 384.28 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-benzyl-5-N-(3-bromophenyl)-3-N-ethyl-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112951809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).