5-N-(2-propan-2-ylphenyl)-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine

C19H18F3N5 — CID 112964640

IUPAC5-N-(2-propan-2-ylphenyl)-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
SMILESCC(C)c1ccccc1Nc1cnnc(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C19H18F3N5/c1-12(2)15-5-3-4-6-16(15)25-17-11-23-27-18(26-17)24-14-9-7-13(8-10-14)19(20,21)22/h3-12H,1-2H3,(H2,24,25,26,27)
InChIKeyRBJKMRRNYFIMID-UHFFFAOYSA-N
MW373.38 g/mol
LogP5.50
Rot. Bonds5

About 5-N-(2-propan-2-ylphenyl)-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine

5-N-(2-propan-2-ylphenyl)-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112964640) has the molecular formula C19H18F3N5 and a molecular weight of 373.38 g/mol. Its IUPAC name is 5-N-(2-propan-2-ylphenyl)-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(2-propan-2-ylphenyl)-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
PubChem CID112964640
Molecular FormulaC19H18F3N5
Molecular Weight373.38 g/mol
Exact Mass373.15
IUPAC Name5-N-(2-propan-2-ylphenyl)-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
SMILESCC(C)c1ccccc1Nc1cnnc(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C19H18F3N5/c1-12(2)15-5-3-4-6-16(15)25-17-11-23-27-18(26-17)24-14-9-7-13(8-10-14)19(20,21)22/h3-12H,1-2H3,(H2,24,25,26,27)
InChIKeyRBJKMRRNYFIMID-UHFFFAOYSA-N
XLogP5.50
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.38
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-N-(4-chlorophenyl)-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964617
3-N-(4-ethylphenyl)-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964237
3-N-[4-(dimethylamino)phenyl]-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964649
3-N-(3,4-dichlorophenyl)-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964667
2-[[3-[4-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112968284
methyl 2-[[3-[4-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112968274
3-N-tert-butyl-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112959041
5-N-(2-methylphenyl)-3-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112961753
4-[[3-(2-propan-2-ylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112964750
5-N-(4-propan-2-yloxyphenyl)-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112967859
3-N-(4-fluorophenyl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112965641
5-N-propan-2-yl-3-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112938796

Frequently Asked Questions

What is the IUPAC name of 5-N-(2-propan-2-ylphenyl)-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(2-propan-2-ylphenyl)-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine (CID 112964640) is 5-N-(2-propan-2-ylphenyl)-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(2-propan-2-ylphenyl)-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(2-propan-2-ylphenyl)-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine is CC(C)c1ccccc1Nc1cnnc(Nc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 5-N-(2-propan-2-ylphenyl)-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is RBJKMRRNYFIMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5/c1-12(2)15-5-3-4-6-16(15)25-17-11-23-27-18(26-17)24-14-9-7-13(8-10-14)19(20,21)22/h3-12H,1-2H3,(H2,24,25,26,27).
What are the key properties of 5-N-(2-propan-2-ylphenyl)-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
5-N-(2-propan-2-ylphenyl)-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 373.38 g/mol, XLogP of 5.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(2-propan-2-ylphenyl)-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112964640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).