3-N-(2,3,4-trifluorophenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine

C18H16F3N5 — CID 112964950

IUPAC3-N-(2,3,4-trifluorophenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1cc(C)c(Nc2cnnc(Nc3ccc(F)c(F)c3F)n2)c(C)c1
InChIInChI=1S/C18H16F3N5/c1-9-6-10(2)17(11(3)7-9)24-14-8-22-26-18(25-14)23-13-5-4-12(19)15(20)16(13)21/h4-8H,1-3H3,(H2,23,24,25,26)
InChIKeyHEGHQLZDPPTVKB-UHFFFAOYSA-N
MW359.36 g/mol
LogP4.70
Rot. Bonds4

About 3-N-(2,3,4-trifluorophenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine

3-N-(2,3,4-trifluorophenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112964950) has the molecular formula C18H16F3N5 and a molecular weight of 359.36 g/mol. Its IUPAC name is 3-N-(2,3,4-trifluorophenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(2,3,4-trifluorophenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112964950
Molecular FormulaC18H16F3N5
Molecular Weight359.36 g/mol
Exact Mass359.14
IUPAC Name3-N-(2,3,4-trifluorophenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1cc(C)c(Nc2cnnc(Nc3ccc(F)c(F)c3F)n2)c(C)c1
InChIInChI=1S/C18H16F3N5/c1-9-6-10(2)17(11(3)7-9)24-14-8-22-26-18(25-14)23-13-5-4-12(19)15(20)16(13)21/h4-8H,1-3H3,(H2,23,24,25,26)
InChIKeyHEGHQLZDPPTVKB-UHFFFAOYSA-N
XLogP4.70
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-N-(2,4-difluorophenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964941
3-N-(3-chloro-4-fluorophenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964904
3-N-(5-chloro-2-methoxyphenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964906
5-N-(3,4-dichlorophenyl)-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112969528
5-N-propyl-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112938485
3-N-(2-methoxyphenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964908
3-N-(3,4-dimethylphenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963395
3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(2,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966781
3-N-[4-(trifluoromethyl)phenyl]-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964921
5-N-butyl-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112940064
3-N-(2-bromo-4-methylphenyl)-5-N-(2,6-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112969198
3-N-(2-ethoxyphenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964911

Frequently Asked Questions

What is the IUPAC name of 3-N-(2,3,4-trifluorophenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(2,3,4-trifluorophenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine (CID 112964950) is 3-N-(2,3,4-trifluorophenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(2,3,4-trifluorophenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(2,3,4-trifluorophenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine is Cc1cc(C)c(Nc2cnnc(Nc3ccc(F)c(F)c3F)n2)c(C)c1.
What is the InChIKey of 3-N-(2,3,4-trifluorophenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is HEGHQLZDPPTVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5/c1-9-6-10(2)17(11(3)7-9)24-14-8-22-26-18(25-14)23-13-5-4-12(19)15(20)16(13)21/h4-8H,1-3H3,(H2,23,24,25,26).
What are the key properties of 3-N-(2,3,4-trifluorophenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine?
3-N-(2,3,4-trifluorophenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 359.36 g/mol, XLogP of 4.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2,3,4-trifluorophenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112964950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).