3-N-(3-bromo-4-methylphenyl)-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine

C14H18BrN5O — CID 112943778

IUPAC3-N-(3-bromo-4-methylphenyl)-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine
SMILESCOCCCNc1cnnc(Nc2ccc(C)c(Br)c2)n1
InChIInChI=1S/C14H18BrN5O/c1-10-4-5-11(8-12(10)15)18-14-19-13(9-17-20-14)16-6-3-7-21-2/h4-5,8-9H,3,6-7H2,1-2H3,(H2,16,18,19,20)
InChIKeyBCYAYLLTCJCKHO-UHFFFAOYSA-N
MW352.24 g/mol
LogP3.13
Rot. Bonds7

About 3-N-(3-bromo-4-methylphenyl)-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine

3-N-(3-bromo-4-methylphenyl)-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112943778) has the molecular formula C14H18BrN5O and a molecular weight of 352.24 g/mol. Its IUPAC name is 3-N-(3-bromo-4-methylphenyl)-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(3-bromo-4-methylphenyl)-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine
PubChem CID112943778
Molecular FormulaC14H18BrN5O
Molecular Weight352.24 g/mol
Exact Mass351.07
IUPAC Name3-N-(3-bromo-4-methylphenyl)-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine
SMILESCOCCCNc1cnnc(Nc2ccc(C)c(Br)c2)n1
InChIInChI=1S/C14H18BrN5O/c1-10-4-5-11(8-12(10)15)18-14-19-13(9-17-20-14)16-6-3-7-21-2/h4-5,8-9H,3,6-7H2,1-2H3,(H2,16,18,19,20)
InChIKeyBCYAYLLTCJCKHO-UHFFFAOYSA-N
XLogP3.13
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.24
LogP ≤ 53.13
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

2-N-(3-bromo-4-methylphenyl)-4-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine
CID 112911805
3-N-(3-bromo-4-methylphenyl)-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112952870
3-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine
CID 112943826
3-N-(3-bromo-4-methylphenyl)-5-N-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazine-3,5-diamine
CID 112967058
5-N-(2-methoxyethyl)-3-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112943370
3-N-(3-bromo-4-methylphenyl)-5-N-(2-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964001
5-N-(4-methoxyphenyl)-3-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine
CID 112943964
3-N-[4-[(4-chlorophenyl)methoxy]phenyl]-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine
CID 112943828
3-N-(3-bromo-4-methylphenyl)-5-N-(2,6-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112967056
5-N-(3-bromo-4-methylphenyl)-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112967033
5-N-(2,5-dimethylphenyl)-3-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine
CID 112943931
2-N-(3,4-dimethylphenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 112886076

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-bromo-4-methylphenyl)-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(3-bromo-4-methylphenyl)-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine (CID 112943778) is 3-N-(3-bromo-4-methylphenyl)-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(3-bromo-4-methylphenyl)-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(3-bromo-4-methylphenyl)-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine is COCCCNc1cnnc(Nc2ccc(C)c(Br)c2)n1.
What is the InChIKey of 3-N-(3-bromo-4-methylphenyl)-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is BCYAYLLTCJCKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN5O/c1-10-4-5-11(8-12(10)15)18-14-19-13(9-17-20-14)16-6-3-7-21-2/h4-5,8-9H,3,6-7H2,1-2H3,(H2,16,18,19,20).
What are the key properties of 3-N-(3-bromo-4-methylphenyl)-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine?
3-N-(3-bromo-4-methylphenyl)-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 352.24 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-bromo-4-methylphenyl)-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112943778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).