5-N-(4-bromo-3-methylphenyl)-3-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine

C15H21BrN6 — CID 112945741

IUPAC5-N-(4-bromo-3-methylphenyl)-3-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
SMILESCc1cc(Nc2cnnc(NCCCN(C)C)n2)ccc1Br
InChIInChI=1S/C15H21BrN6/c1-11-9-12(5-6-13(11)16)19-14-10-18-21-15(20-14)17-7-4-8-22(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H2,17,19,20,21)
InChIKeyDSIYLRBZTXVRCG-UHFFFAOYSA-N
MW365.28 g/mol
LogP3.05
Rot. Bonds7

About 5-N-(4-bromo-3-methylphenyl)-3-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine

5-N-(4-bromo-3-methylphenyl)-3-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112945741) has the molecular formula C15H21BrN6 and a molecular weight of 365.28 g/mol. Its IUPAC name is 5-N-(4-bromo-3-methylphenyl)-3-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(4-bromo-3-methylphenyl)-3-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
PubChem CID112945741
Molecular FormulaC15H21BrN6
Molecular Weight365.28 g/mol
Exact Mass364.10
IUPAC Name5-N-(4-bromo-3-methylphenyl)-3-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
SMILESCc1cc(Nc2cnnc(NCCCN(C)C)n2)ccc1Br
InChIInChI=1S/C15H21BrN6/c1-11-9-12(5-6-13(11)16)19-14-10-18-21-15(20-14)17-7-4-8-22(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H2,17,19,20,21)
InChIKeyDSIYLRBZTXVRCG-UHFFFAOYSA-N
XLogP3.05
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.28
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-N-(4-bromo-3-methylphenyl)-3-N-(3,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963446
4-N-(4-bromo-3-methylphenyl)-6-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4,6-diamine
CID 112870659
3-N-[2-(dimethylamino)ethyl]-5-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112944967
5-N-(4-bromo-3-methylphenyl)-3-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964291
3-N-[3-(dimethylamino)propyl]-5-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112945729
3-N-(3,4-dichlorophenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
CID 112945576
5-N-(4-bromo-3-methylphenyl)-3-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112969226
5-N-(4-bromo-3-methylphenyl)-3-N-(2,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963098
5-N-(2,6-difluorophenyl)-3-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
CID 112945768
3-N-(4-bromo-3-methylphenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112969073
3-N-(3,5-dichlorophenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
CID 112945579
5-N-[3-(dimethylamino)propyl]-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112945506

Frequently Asked Questions

What is the IUPAC name of 5-N-(4-bromo-3-methylphenyl)-3-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(4-bromo-3-methylphenyl)-3-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine (CID 112945741) is 5-N-(4-bromo-3-methylphenyl)-3-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(4-bromo-3-methylphenyl)-3-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(4-bromo-3-methylphenyl)-3-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine is Cc1cc(Nc2cnnc(NCCCN(C)C)n2)ccc1Br.
What is the InChIKey of 5-N-(4-bromo-3-methylphenyl)-3-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is DSIYLRBZTXVRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN6/c1-11-9-12(5-6-13(11)16)19-14-10-18-21-15(20-14)17-7-4-8-22(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H2,17,19,20,21).
What are the key properties of 5-N-(4-bromo-3-methylphenyl)-3-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine?
5-N-(4-bromo-3-methylphenyl)-3-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 365.28 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(4-bromo-3-methylphenyl)-3-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112945741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).