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

C14H18BrN5 — CID 112959872

IUPAC3-N-(2-bromophenyl)-5-N-pentyl-1,2,4-triazine-3,5-diamine
SMILESCCCCCNc1cnnc(Nc2ccccc2Br)n1
InChIInChI=1S/C14H18BrN5/c1-2-3-6-9-16-13-10-17-20-14(19-13)18-12-8-5-4-7-11(12)15/h4-5,7-8,10H,2-3,6,9H2,1H3,(H2,16,18,19,20)
InChIKeyUCJAHEKXDDBZBJ-UHFFFAOYSA-N
MW336.24 g/mol
LogP3.98
Rot. Bonds7

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

3-N-(2-bromophenyl)-5-N-pentyl-1,2,4-triazine-3,5-diamine (PubChem CID 112959872) has the molecular formula C14H18BrN5 and a molecular weight of 336.24 g/mol. Its IUPAC name is 3-N-(2-bromophenyl)-5-N-pentyl-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(2-bromophenyl)-5-N-pentyl-1,2,4-triazine-3,5-diamine
PubChem CID112959872
Molecular FormulaC14H18BrN5
Molecular Weight336.24 g/mol
Exact Mass335.07
IUPAC Name3-N-(2-bromophenyl)-5-N-pentyl-1,2,4-triazine-3,5-diamine
SMILESCCCCCNc1cnnc(Nc2ccccc2Br)n1
InChIInChI=1S/C14H18BrN5/c1-2-3-6-9-16-13-10-17-20-14(19-13)18-12-8-5-4-7-11(12)15/h4-5,7-8,10H,2-3,6,9H2,1H3,(H2,16,18,19,20)
InChIKeyUCJAHEKXDDBZBJ-UHFFFAOYSA-N
XLogP3.98
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.24
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-N-(2-bromophenyl)-5-N-pentyl-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-(2-chlorophenyl)-5-N-pentyl-1,2,4-triazine-3,5-diamine
CID 112959825
3-N-(2-tert-butylphenyl)-5-N-pentyl-1,2,4-triazine-3,5-diamine
CID 112959821
3-N-(3-chloro-2-methylphenyl)-5-N-pentyl-1,2,4-triazine-3,5-diamine
CID 112959828
3-N-(2-bromophenyl)-5-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948672
5-N-pentyl-3-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938570
3-N-(2-bromophenyl)-5-N-[(4-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950573
3-N-(2-bromophenyl)-5-N-(2,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963698
3-N-[(2-fluorophenyl)methyl]-5-N-pentyl-1,2,4-triazine-3,5-diamine
CID 112949746
5-N-butyl-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112940064
5-N-(2-bromophenyl)-3-N-(2-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965815
5-N-butyl-3-N-(4-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112939963
5-N-butyl-3-N-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine
CID 112939983

Frequently Asked Questions

What is the IUPAC name of 3-N-(2-bromophenyl)-5-N-pentyl-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(2-bromophenyl)-5-N-pentyl-1,2,4-triazine-3,5-diamine (CID 112959872) is 3-N-(2-bromophenyl)-5-N-pentyl-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(2-bromophenyl)-5-N-pentyl-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(2-bromophenyl)-5-N-pentyl-1,2,4-triazine-3,5-diamine is CCCCCNc1cnnc(Nc2ccccc2Br)n1.
What is the InChIKey of 3-N-(2-bromophenyl)-5-N-pentyl-1,2,4-triazine-3,5-diamine?
The InChIKey is UCJAHEKXDDBZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN5/c1-2-3-6-9-16-13-10-17-20-14(19-13)18-12-8-5-4-7-11(12)15/h4-5,7-8,10H,2-3,6,9H2,1H3,(H2,16,18,19,20).
What are the key properties of 3-N-(2-bromophenyl)-5-N-pentyl-1,2,4-triazine-3,5-diamine?
3-N-(2-bromophenyl)-5-N-pentyl-1,2,4-triazine-3,5-diamine has a molecular weight of 336.24 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2-bromophenyl)-5-N-pentyl-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112959872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).