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

C18H18BrN5 — CID 112963098

IUPAC5-N-(4-bromo-3-methylphenyl)-3-N-(2,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1ccc(Nc2nncc(Nc3ccc(Br)c(C)c3)n2)c(C)c1
InChIInChI=1S/C18H18BrN5/c1-11-4-7-16(13(3)8-11)22-18-23-17(10-20-24-18)21-14-5-6-15(19)12(2)9-14/h4-10H,1-3H3,(H2,21,22,23,24)
InChIKeyPYIMAAZLBMBIFH-UHFFFAOYSA-N
MW384.28 g/mol
LogP5.05
Rot. Bonds4

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

5-N-(4-bromo-3-methylphenyl)-3-N-(2,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112963098) 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-(2,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(4-bromo-3-methylphenyl)-3-N-(2,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112963098
Molecular FormulaC18H18BrN5
Molecular Weight384.28 g/mol
Exact Mass383.07
IUPAC Name5-N-(4-bromo-3-methylphenyl)-3-N-(2,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1ccc(Nc2nncc(Nc3ccc(Br)c(C)c3)n2)c(C)c1
InChIInChI=1S/C18H18BrN5/c1-11-4-7-16(13(3)8-11)22-18-23-17(10-20-24-18)21-14-5-6-15(19)12(2)9-14/h4-10H,1-3H3,(H2,21,22,23,24)
InChIKeyPYIMAAZLBMBIFH-UHFFFAOYSA-N
XLogP5.05
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.28
LogP ≤ 55.05
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-(2,4-dimethylphenyl)-3-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112962950
5-N-(2-bromo-4-methylphenyl)-3-N-(3,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963444
5-N-(4-bromo-3-methylphenyl)-3-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112969226
3-N-(2,4-dimethylphenyl)-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112963071
5-N-(3-chloro-4-methoxyphenyl)-3-N-(2,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963060
5-N-(4-bromo-3-methylphenyl)-3-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964291
5-N-[4-(diethylamino)phenyl]-3-N-(2,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963087
3-N-(4-bromo-3-methylphenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112969073
3-N-(2,5-dimethylphenyl)-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963213
5-N-(2,3-dimethylphenyl)-3-N-(2,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963040
5-N-(3,4-dimethylphenyl)-3-N-(2-methoxy-5-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963331

Frequently Asked Questions

What is the IUPAC name of 5-N-(4-bromo-3-methylphenyl)-3-N-(2,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(4-bromo-3-methylphenyl)-3-N-(2,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine (CID 112963098) is 5-N-(4-bromo-3-methylphenyl)-3-N-(2,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(4-bromo-3-methylphenyl)-3-N-(2,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(4-bromo-3-methylphenyl)-3-N-(2,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine is Cc1ccc(Nc2nncc(Nc3ccc(Br)c(C)c3)n2)c(C)c1.
What is the InChIKey of 5-N-(4-bromo-3-methylphenyl)-3-N-(2,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is PYIMAAZLBMBIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN5/c1-11-4-7-16(13(3)8-11)22-18-23-17(10-20-24-18)21-14-5-6-15(19)12(2)9-14/h4-10H,1-3H3,(H2,21,22,23,24).
What are the key properties of 5-N-(4-bromo-3-methylphenyl)-3-N-(2,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine?
5-N-(4-bromo-3-methylphenyl)-3-N-(2,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 384.28 g/mol, XLogP of 5.05, 4 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-(2,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112963098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).