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

C16H13F2N5 — CID 112962355

IUPAC5-N-(2,6-difluorophenyl)-3-N-(4-methylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1ccc(Nc2nncc(Nc3c(F)cccc3F)n2)cc1
InChIInChI=1S/C16H13F2N5/c1-10-5-7-11(8-6-10)20-16-22-14(9-19-23-16)21-15-12(17)3-2-4-13(15)18/h2-9H,1H3,(H2,20,21,22,23)
InChIKeyFHVQYJDPPPFTAO-UHFFFAOYSA-N
MW313.31 g/mol
LogP3.95
Rot. Bonds4

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

5-N-(2,6-difluorophenyl)-3-N-(4-methylphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112962355) has the molecular formula C16H13F2N5 and a molecular weight of 313.31 g/mol. Its IUPAC name is 5-N-(2,6-difluorophenyl)-3-N-(4-methylphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(2,6-difluorophenyl)-3-N-(4-methylphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112962355
Molecular FormulaC16H13F2N5
Molecular Weight313.31 g/mol
Exact Mass313.11
IUPAC Name5-N-(2,6-difluorophenyl)-3-N-(4-methylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1ccc(Nc2nncc(Nc3c(F)cccc3F)n2)cc1
InChIInChI=1S/C16H13F2N5/c1-10-5-7-11(8-6-10)20-16-22-14(9-19-23-16)21-15-12(17)3-2-4-13(15)18/h2-9H,1H3,(H2,20,21,22,23)
InChIKeyFHVQYJDPPPFTAO-UHFFFAOYSA-N
XLogP3.95
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-N-(2,6-difluorophenyl)-3-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964315
3-N-(3-bromo-4-methylphenyl)-5-N-(2,6-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112967056
3-N-(2-fluorophenyl)-5-N-(4-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112962174
3-N-(2-bromo-4-methylphenyl)-5-N-(2,6-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112969198
5-N-(3-bromo-4-methylphenyl)-3-N-(2,6-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112967040
5-N-[4-(diethylamino)phenyl]-3-N-(2,6-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112968893
3-N-(2,6-diethylphenyl)-5-N-(4-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112962170
3-N-(2,6-difluorophenyl)-5-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112969007
5-N-(3,5-dichlorophenyl)-3-N-(2,6-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112969577
N-[4-[[5-(4-methylanilino)-1,2,4-triazin-3-yl]amino]phenyl]acetamide
CID 112962206
2-N-(2,6-difluorophenyl)-6-methyl-4-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 112927396
3-N,5-N-bis(2,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963643

Frequently Asked Questions

What is the IUPAC name of 5-N-(2,6-difluorophenyl)-3-N-(4-methylphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(2,6-difluorophenyl)-3-N-(4-methylphenyl)-1,2,4-triazine-3,5-diamine (CID 112962355) is 5-N-(2,6-difluorophenyl)-3-N-(4-methylphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(2,6-difluorophenyl)-3-N-(4-methylphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(2,6-difluorophenyl)-3-N-(4-methylphenyl)-1,2,4-triazine-3,5-diamine is Cc1ccc(Nc2nncc(Nc3c(F)cccc3F)n2)cc1.
What is the InChIKey of 5-N-(2,6-difluorophenyl)-3-N-(4-methylphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is FHVQYJDPPPFTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N5/c1-10-5-7-11(8-6-10)20-16-22-14(9-19-23-16)21-15-12(17)3-2-4-13(15)18/h2-9H,1H3,(H2,20,21,22,23).
What are the key properties of 5-N-(2,6-difluorophenyl)-3-N-(4-methylphenyl)-1,2,4-triazine-3,5-diamine?
5-N-(2,6-difluorophenyl)-3-N-(4-methylphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 313.31 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(2,6-difluorophenyl)-3-N-(4-methylphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112962355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).