3-N-(2-bromo-4-methylphenyl)-5-N-(2,6-difluorophenyl)-1,2,4-triazine-3,5-diamine

C16H12BrF2N5 — CID 112969198

IUPAC3-N-(2-bromo-4-methylphenyl)-5-N-(2,6-difluorophenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1ccc(Nc2nncc(Nc3c(F)cccc3F)n2)c(Br)c1
InChIInChI=1S/C16H12BrF2N5/c1-9-5-6-13(10(17)7-9)21-16-23-14(8-20-24-16)22-15-11(18)3-2-4-12(15)19/h2-8H,1H3,(H2,21,22,23,24)
InChIKeyCFZASHBJCRYBJN-UHFFFAOYSA-N
MW392.21 g/mol
LogP4.71
Rot. Bonds4

About 3-N-(2-bromo-4-methylphenyl)-5-N-(2,6-difluorophenyl)-1,2,4-triazine-3,5-diamine

3-N-(2-bromo-4-methylphenyl)-5-N-(2,6-difluorophenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112969198) has the molecular formula C16H12BrF2N5 and a molecular weight of 392.21 g/mol. Its IUPAC name is 3-N-(2-bromo-4-methylphenyl)-5-N-(2,6-difluorophenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(2-bromo-4-methylphenyl)-5-N-(2,6-difluorophenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112969198
Molecular FormulaC16H12BrF2N5
Molecular Weight392.21 g/mol
Exact Mass391.02
IUPAC Name3-N-(2-bromo-4-methylphenyl)-5-N-(2,6-difluorophenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1ccc(Nc2nncc(Nc3c(F)cccc3F)n2)c(Br)c1
InChIInChI=1S/C16H12BrF2N5/c1-9-5-6-13(10(17)7-9)21-16-23-14(8-20-24-16)22-15-11(18)3-2-4-12(15)19/h2-8H,1H3,(H2,21,22,23,24)
InChIKeyCFZASHBJCRYBJN-UHFFFAOYSA-N
XLogP4.71
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.21
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-N-(2-bromo-4-methylphenyl)-3-N-(2,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963784
5-N-(2,6-difluorophenyl)-3-N-(4-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112962355
3-N-(3-bromo-4-methylphenyl)-5-N-(2,6-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112967056
3-N-(2-bromo-4-methylphenyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112938854
5-N-(3-bromo-4-methylphenyl)-3-N-(2,6-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112967040
5-N-(2-bromo-4-methylphenyl)-3-N-(3,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963444
3-N-(2,5-dichlorophenyl)-5-N-(2,6-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112969569
3-N-(2-bromophenyl)-5-N-(2,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963698
3-N-(2-bromo-4-methylphenyl)-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112952907
3-N-(2-bromo-4-methylphenyl)-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952596
3-N-(2-bromo-4-methylphenyl)-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112951966
3-N-(2-fluorophenyl)-5-N-(4-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112962174

Frequently Asked Questions

What is the IUPAC name of 3-N-(2-bromo-4-methylphenyl)-5-N-(2,6-difluorophenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(2-bromo-4-methylphenyl)-5-N-(2,6-difluorophenyl)-1,2,4-triazine-3,5-diamine (CID 112969198) is 3-N-(2-bromo-4-methylphenyl)-5-N-(2,6-difluorophenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(2-bromo-4-methylphenyl)-5-N-(2,6-difluorophenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(2-bromo-4-methylphenyl)-5-N-(2,6-difluorophenyl)-1,2,4-triazine-3,5-diamine is Cc1ccc(Nc2nncc(Nc3c(F)cccc3F)n2)c(Br)c1.
What is the InChIKey of 3-N-(2-bromo-4-methylphenyl)-5-N-(2,6-difluorophenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is CFZASHBJCRYBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF2N5/c1-9-5-6-13(10(17)7-9)21-16-23-14(8-20-24-16)22-15-11(18)3-2-4-12(15)19/h2-8H,1H3,(H2,21,22,23,24).
What are the key properties of 3-N-(2-bromo-4-methylphenyl)-5-N-(2,6-difluorophenyl)-1,2,4-triazine-3,5-diamine?
3-N-(2-bromo-4-methylphenyl)-5-N-(2,6-difluorophenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 392.21 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2-bromo-4-methylphenyl)-5-N-(2,6-difluorophenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112969198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).