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

C18H18FN5 — CID 112964591

IUPAC3-N-(2-ethyl-6-methylphenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
SMILESCCc1cccc(C)c1Nc1nncc(Nc2cccc(F)c2)n1
InChIInChI=1S/C18H18FN5/c1-3-13-7-4-6-12(2)17(13)23-18-22-16(11-20-24-18)21-15-9-5-8-14(19)10-15/h4-11H,3H2,1-2H3,(H2,21,22,23,24)
InChIKeyRGSUZTMPMHQBBL-UHFFFAOYSA-N
MW323.38 g/mol
LogP4.37
Rot. Bonds5

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

3-N-(2-ethyl-6-methylphenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112964591) has the molecular formula C18H18FN5 and a molecular weight of 323.38 g/mol. Its IUPAC name is 3-N-(2-ethyl-6-methylphenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(2-ethyl-6-methylphenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112964591
Molecular FormulaC18H18FN5
Molecular Weight323.38 g/mol
Exact Mass323.15
IUPAC Name3-N-(2-ethyl-6-methylphenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
SMILESCCc1cccc(C)c1Nc1nncc(Nc2cccc(F)c2)n1
InChIInChI=1S/C18H18FN5/c1-3-13-7-4-6-12(2)17(13)23-18-22-16(11-20-24-18)21-15-9-5-8-14(19)10-15/h4-11H,3H2,1-2H3,(H2,21,22,23,24)
InChIKeyRGSUZTMPMHQBBL-UHFFFAOYSA-N
XLogP4.37
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-N-(2-ethyl-6-methylphenyl)-5-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964152
3-N-(2-ethyl-6-methylphenyl)-5-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112964565
3-[[3-(2-ethyl-6-methylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112964604
3-N-(2,6-diethylphenyl)-5-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112961964
5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-(2-ethyl-6-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964595
3-N-(3,5-dimethylphenyl)-5-N-(2-ethyl-6-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963563
3-N-(2-ethyl-6-methylphenyl)-5-N-(2-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112961752
3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966776
3-N-(2,6-diethylphenyl)-5-N-(4-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112962170
3-N-(2,6-diethylphenyl)-5-N-(2,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965068
3-N-(2,4-dimethylphenyl)-5-N-(2-ethyl-6-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963044
5-N-(3-bromo-4-methylphenyl)-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112967033

Frequently Asked Questions

What is the IUPAC name of 3-N-(2-ethyl-6-methylphenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(2-ethyl-6-methylphenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine (CID 112964591) is 3-N-(2-ethyl-6-methylphenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(2-ethyl-6-methylphenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(2-ethyl-6-methylphenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine is CCc1cccc(C)c1Nc1nncc(Nc2cccc(F)c2)n1.
What is the InChIKey of 3-N-(2-ethyl-6-methylphenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is RGSUZTMPMHQBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5/c1-3-13-7-4-6-12(2)17(13)23-18-22-16(11-20-24-18)21-15-9-5-8-14(19)10-15/h4-11H,3H2,1-2H3,(H2,21,22,23,24).
What are the key properties of 3-N-(2-ethyl-6-methylphenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine?
3-N-(2-ethyl-6-methylphenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 323.38 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2-ethyl-6-methylphenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112964591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).