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

C18H18BrN5 — CID 112964291

IUPAC5-N-(4-bromo-3-methylphenyl)-3-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCCc1ccc(Nc2nncc(Nc3ccc(Br)c(C)c3)n2)cc1
InChIInChI=1S/C18H18BrN5/c1-3-13-4-6-14(7-5-13)22-18-23-17(11-20-24-18)21-15-8-9-16(19)12(2)10-15/h4-11H,3H2,1-2H3,(H2,21,22,23,24)
InChIKeyXNWCKVALFYPYFL-UHFFFAOYSA-N
MW384.28 g/mol
LogP4.99
Rot. Bonds5

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

5-N-(4-bromo-3-methylphenyl)-3-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112964291) has the molecular formula C18H18BrN5 and a molecular weight of 384.28 g/mol. Its IUPAC name is 5-N-(4-bromo-3-methylphenyl)-3-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(4-bromo-3-methylphenyl)-3-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112964291
Molecular FormulaC18H18BrN5
Molecular Weight384.28 g/mol
Exact Mass383.07
IUPAC Name5-N-(4-bromo-3-methylphenyl)-3-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCCc1ccc(Nc2nncc(Nc3ccc(Br)c(C)c3)n2)cc1
InChIInChI=1S/C18H18BrN5/c1-3-13-4-6-14(7-5-13)22-18-23-17(11-20-24-18)21-15-8-9-16(19)12(2)10-15/h4-11H,3H2,1-2H3,(H2,21,22,23,24)
InChIKeyXNWCKVALFYPYFL-UHFFFAOYSA-N
XLogP4.99
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.28
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
5-N-(3,5-dimethylphenyl)-3-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963476
5-N-(4-bromophenyl)-3-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964254
3-N-(4-bromo-3-methylphenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112969073
5-N-(4-bromo-3-methylphenyl)-3-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112969226
3-N-(4-chlorophenyl)-5-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964162
5-N-(4-bromo-3-methylphenyl)-3-N-(2,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963098
3-N-(4-chloro-2-methylphenyl)-5-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964165
5-N-(4-ethylphenyl)-3-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112964173
3-N-(4-ethylphenyl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112964268
3-N-(2-ethyl-6-methylphenyl)-5-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964152
5-N-(4-ethylphenyl)-3-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948780

Frequently Asked Questions

What is the IUPAC name of 5-N-(4-bromo-3-methylphenyl)-3-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(4-bromo-3-methylphenyl)-3-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine (CID 112964291) is 5-N-(4-bromo-3-methylphenyl)-3-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(4-bromo-3-methylphenyl)-3-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(4-bromo-3-methylphenyl)-3-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine is CCc1ccc(Nc2nncc(Nc3ccc(Br)c(C)c3)n2)cc1.
What is the InChIKey of 5-N-(4-bromo-3-methylphenyl)-3-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is XNWCKVALFYPYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN5/c1-3-13-4-6-14(7-5-13)22-18-23-17(11-20-24-18)21-15-8-9-16(19)12(2)10-15/h4-11H,3H2,1-2H3,(H2,21,22,23,24).
What are the key properties of 5-N-(4-bromo-3-methylphenyl)-3-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine?
5-N-(4-bromo-3-methylphenyl)-3-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 384.28 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(4-bromo-3-methylphenyl)-3-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112964291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).