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

C16H12BrF2N5 — CID 112969226

IUPAC5-N-(4-bromo-3-methylphenyl)-3-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1cc(Nc2cnnc(Nc3ccc(F)c(F)c3)n2)ccc1Br
InChIInChI=1S/C16H12BrF2N5/c1-9-6-10(2-4-12(9)17)21-15-8-20-24-16(23-15)22-11-3-5-13(18)14(19)7-11/h2-8H,1H3,(H2,21,22,23,24)
InChIKeyUTFVZVIWVBOWBM-UHFFFAOYSA-N
MW392.21 g/mol
LogP4.71
Rot. Bonds4

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

5-N-(4-bromo-3-methylphenyl)-3-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112969226) has the molecular formula C16H12BrF2N5 and a molecular weight of 392.21 g/mol. Its IUPAC name is 5-N-(4-bromo-3-methylphenyl)-3-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(4-bromo-3-methylphenyl)-3-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112969226
Molecular FormulaC16H12BrF2N5
Molecular Weight392.21 g/mol
Exact Mass391.02
IUPAC Name5-N-(4-bromo-3-methylphenyl)-3-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1cc(Nc2cnnc(Nc3ccc(F)c(F)c3)n2)ccc1Br
InChIInChI=1S/C16H12BrF2N5/c1-9-6-10(2-4-12(9)17)21-15-8-20-24-16(23-15)22-11-3-5-13(18)14(19)7-11/h2-8H,1H3,(H2,21,22,23,24)
InChIKeyUTFVZVIWVBOWBM-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

3-N-(3,4-difluorophenyl)-5-N-(3,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963384
5-N-(4-bromo-3-methylphenyl)-3-N-(3,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963446
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-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964291
5-N-(3-bromophenyl)-3-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112969169
5-N-(4-bromo-3-methylphenyl)-3-N-(2,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963098
3-N-(3,4-difluorophenyl)-5-N-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963894
3-N-(3-chlorophenyl)-5-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965993
5-N-(3,4-difluorophenyl)-3-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112939083
3-N-(3-bromo-4-methylphenyl)-5-N-(2,6-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112967056
5-N-[4-(diethylamino)phenyl]-3-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112968894
5-N-(3-bromo-4-methylphenyl)-3-N-(2,6-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112967040

Frequently Asked Questions

What is the IUPAC name of 5-N-(4-bromo-3-methylphenyl)-3-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(4-bromo-3-methylphenyl)-3-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine (CID 112969226) is 5-N-(4-bromo-3-methylphenyl)-3-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(4-bromo-3-methylphenyl)-3-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(4-bromo-3-methylphenyl)-3-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine is Cc1cc(Nc2cnnc(Nc3ccc(F)c(F)c3)n2)ccc1Br.
What is the InChIKey of 5-N-(4-bromo-3-methylphenyl)-3-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is UTFVZVIWVBOWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF2N5/c1-9-6-10(2-4-12(9)17)21-15-8-20-24-16(23-15)22-11-3-5-13(18)14(19)7-11/h2-8H,1H3,(H2,21,22,23,24).
What are the key properties of 5-N-(4-bromo-3-methylphenyl)-3-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine?
5-N-(4-bromo-3-methylphenyl)-3-N-(3,4-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 5-N-(4-bromo-3-methylphenyl)-3-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112969226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).