4-[4-[4-[(E)-2-aminoethenyl]piperazin-1-yl]phenyl]-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one

C22H23F3N6O — CID 101109800

IUPAC4-[4-[4-[(E)-2-aminoethenyl]piperazin-1-yl]phenyl]-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one
SMILESN/C=C/N1CCN(c2ccc(-n3cnn(Cc4ccc(C(F)(F)F)cc4)c3=O)cc2)CC1
InChIInChI=1S/C22H23F3N6O/c23-22(24,25)18-3-1-17(2-4-18)15-31-21(32)30(16-27-31)20-7-5-19(6-8-20)29-13-11-28(10-9-26)12-14-29/h1-10,16H,11-15,26H2/b10-9+
InChIKeyCKGKVTXITGHKBB-MDZDMXLPSA-N
MW444.46 g/mol
LogP2.65
Rot. Bonds5

About 4-[4-[4-[(E)-2-aminoethenyl]piperazin-1-yl]phenyl]-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one

4-[4-[4-[(E)-2-aminoethenyl]piperazin-1-yl]phenyl]-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one (PubChem CID 101109800) has the molecular formula C22H23F3N6O and a molecular weight of 444.46 g/mol. Its IUPAC name is 4-[4-[4-[(E)-2-aminoethenyl]piperazin-1-yl]phenyl]-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[4-[4-[(E)-2-aminoethenyl]piperazin-1-yl]phenyl]-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one
PubChem CID101109800
Molecular FormulaC22H23F3N6O
Molecular Weight444.46 g/mol
Exact Mass444.19
IUPAC Name4-[4-[4-[(E)-2-aminoethenyl]piperazin-1-yl]phenyl]-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one
SMILESN/C=C/N1CCN(c2ccc(-n3cnn(Cc4ccc(C(F)(F)F)cc4)c3=O)cc2)CC1
InChIInChI=1S/C22H23F3N6O/c23-22(24,25)18-3-1-17(2-4-18)15-31-21(32)30(16-27-31)20-7-5-19(6-8-20)29-13-11-28(10-9-26)12-14-29/h1-10,16H,11-15,26H2/b10-9+
InChIKeyCKGKVTXITGHKBB-MDZDMXLPSA-N
XLogP2.65
TPSA72.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[4-[5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-4-yl]phenyl]piperazine-1-carboxylate
CID 22122375
4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one
CID 15035599
2-[4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]acetic acid
CID 171612793
4-[4-(methylaminomethyl)phenyl]-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one
CID 11652474
4-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2-(2-hydroxy-2-methylpropyl)-1,2,4-triazol-3-one
CID 137407513
2-[2-methyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-6-(trifluoromethyl)phenoxy]propyl propanoate
CID 175847259
1-[4-(4-benzylpiperazin-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 2809988
4-[4-[4-(4-chlorophenyl)piperazin-1-yl]phenyl]-2-methyl-1,2,4-triazol-3-one
CID 58732894
1-[4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenyl]propan-1-one
CID 100934736
2-[(2S)-3-amino-2-methylpropyl]-4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
CID 70156462
1-(2-chloroethyl)-4-[4-(trifluoromethyl)phenyl]piperazine
CID 63392477
4-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2-tert-butyl-1,2,4-triazol-3-one
CID 150404933

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[(E)-2-aminoethenyl]piperazin-1-yl]phenyl]-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one?
The IUPAC name of 4-[4-[4-[(E)-2-aminoethenyl]piperazin-1-yl]phenyl]-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one (CID 101109800) is 4-[4-[4-[(E)-2-aminoethenyl]piperazin-1-yl]phenyl]-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[4-[4-[(E)-2-aminoethenyl]piperazin-1-yl]phenyl]-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-[4-[4-[(E)-2-aminoethenyl]piperazin-1-yl]phenyl]-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one is N/C=C/N1CCN(c2ccc(-n3cnn(Cc4ccc(C(F)(F)F)cc4)c3=O)cc2)CC1.
What is the InChIKey of 4-[4-[4-[(E)-2-aminoethenyl]piperazin-1-yl]phenyl]-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one?
The InChIKey is CKGKVTXITGHKBB-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H23F3N6O/c23-22(24,25)18-3-1-17(2-4-18)15-31-21(32)30(16-27-31)20-7-5-19(6-8-20)29-13-11-28(10-9-26)12-14-29/h1-10,16H,11-15,26H2/b10-9+.
What are the key properties of 4-[4-[4-[(E)-2-aminoethenyl]piperazin-1-yl]phenyl]-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one?
4-[4-[4-[(E)-2-aminoethenyl]piperazin-1-yl]phenyl]-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one has a molecular weight of 444.46 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[(E)-2-aminoethenyl]piperazin-1-yl]phenyl]-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 101109800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).