3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine

C17H15ClFN5 — CID 112966776

IUPAC3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1cc(C)c(Nc2nncc(Nc3cccc(F)c3)n2)c(Cl)c1
InChIInChI=1S/C17H15ClFN5/c1-10-6-11(2)16(14(18)7-10)23-17-22-15(9-20-24-17)21-13-5-3-4-12(19)8-13/h3-9H,1-2H3,(H2,21,22,23,24)
InChIKeyFYOPKZLFGHRSKO-UHFFFAOYSA-N
MW343.79 g/mol
LogP4.77
Rot. Bonds4

About 3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine

3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112966776) has the molecular formula C17H15ClFN5 and a molecular weight of 343.79 g/mol. Its IUPAC name is 3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112966776
Molecular FormulaC17H15ClFN5
Molecular Weight343.79 g/mol
Exact Mass343.10
IUPAC Name3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1cc(C)c(Nc2nncc(Nc3cccc(F)c3)n2)c(Cl)c1
InChIInChI=1S/C17H15ClFN5/c1-10-6-11(2)16(14(18)7-10)23-17-22-15(9-20-24-17)21-13-5-3-4-12(19)8-13/h3-9H,1-2H3,(H2,21,22,23,24)
InChIKeyFYOPKZLFGHRSKO-UHFFFAOYSA-N
XLogP4.77
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.79
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(2,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966781
3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112966757
3-N-(2-ethyl-6-methylphenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112964591
3-N-(2,3-dichlorophenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112969089
5-N-(4-chloro-2-methylphenyl)-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966410
5-N-(3-bromo-4-methylphenyl)-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112967033
3-N-(2,4-dichlorophenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112969085
3-N-(3-chloro-4-fluorophenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964904
3-N-(4-bromo-3-methylphenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112969073
3-chloro-N-(3-fluorophenyl)-1,2,4-triazin-5-amine
CID 114999025
3-N-(4-tert-butylphenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965353
3-N-(2-chloro-4,6-dimethylphenyl)-5-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948633

Frequently Asked Questions

What is the IUPAC name of 3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine (CID 112966776) is 3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine is Cc1cc(C)c(Nc2nncc(Nc3cccc(F)c3)n2)c(Cl)c1.
What is the InChIKey of 3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is FYOPKZLFGHRSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN5/c1-10-6-11(2)16(14(18)7-10)23-17-22-15(9-20-24-17)21-13-5-3-4-12(19)8-13/h3-9H,1-2H3,(H2,21,22,23,24).
What are the key properties of 3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine?
3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 343.79 g/mol, XLogP of 4.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112966776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).