5-(2-aminoprop-1-enyl)-N-cyclohexyl-6-[2-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine

C21H23F6N5 — CID 169153932

IUPAC5-(2-aminoprop-1-enyl)-N-cyclohexyl-6-[2-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine
SMILESCC(N)=Cc1nc(NC2CCCCC2)nnc1-c1ccc(C(F)(F)F)cc1CC(F)(F)F
InChIInChI=1S/C21H23F6N5/c1-12(28)9-17-18(31-32-19(30-17)29-15-5-3-2-4-6-15)16-8-7-14(21(25,26)27)10-13(16)11-20(22,23)24/h7-10,15H,2-6,11,28H2,1H3,(H,29,30,32)
InChIKeyAHPZKKAYXXPTRJ-UHFFFAOYSA-N
MW459.44 g/mol
LogP5.73
Rot. Bonds5

About 5-(2-aminoprop-1-enyl)-N-cyclohexyl-6-[2-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine

5-(2-aminoprop-1-enyl)-N-cyclohexyl-6-[2-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine (PubChem CID 169153932) has the molecular formula C21H23F6N5 and a molecular weight of 459.44 g/mol. Its IUPAC name is 5-(2-aminoprop-1-enyl)-N-cyclohexyl-6-[2-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine.

Molecular Properties

Compound Name5-(2-aminoprop-1-enyl)-N-cyclohexyl-6-[2-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine
PubChem CID169153932
Molecular FormulaC21H23F6N5
Molecular Weight459.44 g/mol
Exact Mass459.19
IUPAC Name5-(2-aminoprop-1-enyl)-N-cyclohexyl-6-[2-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine
SMILESCC(N)=Cc1nc(NC2CCCCC2)nnc1-c1ccc(C(F)(F)F)cc1CC(F)(F)F
InChIInChI=1S/C21H23F6N5/c1-12(28)9-17-18(31-32-19(30-17)29-15-5-3-2-4-6-15)16-8-7-14(21(25,26)27)10-13(16)11-20(22,23)24/h7-10,15H,2-6,11,28H2,1H3,(H,29,30,32)
InChIKeyAHPZKKAYXXPTRJ-UHFFFAOYSA-N
XLogP5.73
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.44
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[[5-(2-aminoprop-1-enyl)-6-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]amino]methyl]-1-methylcyclobutan-1-ol
CID 174103673
2-[3-[(4-hydroxycyclohexyl)amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
CID 171763589
[2-[5-[(Z)-2-aminoprop-1-enyl]-3-[(1-ethylpiperidin-3-yl)amino]-1,2,4-triazin-6-yl]-5-methylphenyl]-hydroxy-methylsulfanium
CID 169154043
5-(2-aminoprop-1-enyl)-6-[4-chloro-2-(difluoromethoxy)phenyl]-N-(1-methylpiperidin-3-yl)-1,2,4-triazin-3-amine
CID 174103924
trans-(1R,2R)-2-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]cycloheptan-1-ol
CID 171763651
2-[3-[[(3R)-1-cyclopropylpiperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
CID 166099156
2-[3-[[(1R,2R)-2-hydroxycyclohexyl]amino]-5-propan-2-yl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
CID 171763656
N-[2-methyl-5-(trifluoromethyl)phenyl]cycloheptanamine
CID 66479132
tert-butyl 3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate
CID 175801079
2-[3-[[(3R,5S)-5-fluoro-1-methylpiperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
CID 166152944
1-[2,4-bis(trifluoromethyl)phenyl]-N-cyclohexylimidazo[1,5-d][1,2,4]triazin-4-amine
CID 169153953
5-[2,4-bis(trifluoromethyl)phenyl]-N-cyclopentyl-2-methylpyrimidin-4-amine
CID 59405039

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoprop-1-enyl)-N-cyclohexyl-6-[2-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine?
The IUPAC name of 5-(2-aminoprop-1-enyl)-N-cyclohexyl-6-[2-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine (CID 169153932) is 5-(2-aminoprop-1-enyl)-N-cyclohexyl-6-[2-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine.
What is the SMILES notation for 5-(2-aminoprop-1-enyl)-N-cyclohexyl-6-[2-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine?
The canonical SMILES for 5-(2-aminoprop-1-enyl)-N-cyclohexyl-6-[2-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine is CC(N)=Cc1nc(NC2CCCCC2)nnc1-c1ccc(C(F)(F)F)cc1CC(F)(F)F.
What is the InChIKey of 5-(2-aminoprop-1-enyl)-N-cyclohexyl-6-[2-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine?
The InChIKey is AHPZKKAYXXPTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F6N5/c1-12(28)9-17-18(31-32-19(30-17)29-15-5-3-2-4-6-15)16-8-7-14(21(25,26)27)10-13(16)11-20(22,23)24/h7-10,15H,2-6,11,28H2,1H3,(H,29,30,32).
What are the key properties of 5-(2-aminoprop-1-enyl)-N-cyclohexyl-6-[2-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine?
5-(2-aminoprop-1-enyl)-N-cyclohexyl-6-[2-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine has a molecular weight of 459.44 g/mol, XLogP of 5.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoprop-1-enyl)-N-cyclohexyl-6-[2-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine is sourced from PubChem (CID 169153932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).