4-methyl-5-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enylsulfanyl]-1,2,4-triazol-3-amine

C18H23F3N6S — CID 54071090

IUPAC4-methyl-5-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enylsulfanyl]-1,2,4-triazol-3-amine
SMILESCn1c(N)nnc1SCC=CCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H23F3N6S/c1-25-16(22)23-24-17(25)28-12-3-2-7-26-8-10-27(11-9-26)15-6-4-5-14(13-15)18(19,20)21/h2-6,13H,7-12H2,1H3,(H2,22,23)
InChIKeyMGMOSQFTNZMFNO-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.89
Rot. Bonds6

About 4-methyl-5-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enylsulfanyl]-1,2,4-triazol-3-amine

4-methyl-5-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enylsulfanyl]-1,2,4-triazol-3-amine (PubChem CID 54071090) has the molecular formula C18H23F3N6S and a molecular weight of 412.49 g/mol. Its IUPAC name is 4-methyl-5-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enylsulfanyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name4-methyl-5-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enylsulfanyl]-1,2,4-triazol-3-amine
PubChem CID54071090
Molecular FormulaC18H23F3N6S
Molecular Weight412.49 g/mol
Exact Mass412.17
IUPAC Name4-methyl-5-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enylsulfanyl]-1,2,4-triazol-3-amine
SMILESCn1c(N)nnc1SCC=CCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H23F3N6S/c1-25-16(22)23-24-17(25)28-12-3-2-7-26-8-10-27(11-9-26)15-6-4-5-14(13-15)18(19,20)21/h2-6,13H,7-12H2,1H3,(H2,22,23)
InChIKeyMGMOSQFTNZMFNO-UHFFFAOYSA-N
XLogP2.89
TPSA63.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-methyl-5-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enylsulfanyl]-1,2,4-triazol-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(2-[(E)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enyl]sulfanyl-1H-pyrimidin-6-one);dihydrochloride
CID 173237359
1-(4-chlorobut-2-enyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 77051345
2-[2-methyl-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enyl]sulfanyl-1H-pyrimidin-6-one
CID 91456404
1-[3-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 18761081
1-(2-bromoethyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 61287958
1-hexyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3317565
4-methyl-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline
CID 14126759
4-methyl-5-[3-(4-naphthalen-2-ylpiperazin-1-yl)propylsulfanyl]-1,2,4-triazol-3-amine
CID 21345717
2-methyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 61075067
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 24559298
N-[3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 162576470
4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-ol;hydrochloride
CID 71757707

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enylsulfanyl]-1,2,4-triazol-3-amine?
The IUPAC name of 4-methyl-5-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enylsulfanyl]-1,2,4-triazol-3-amine (CID 54071090) is 4-methyl-5-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enylsulfanyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 4-methyl-5-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enylsulfanyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 4-methyl-5-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enylsulfanyl]-1,2,4-triazol-3-amine is Cn1c(N)nnc1SCC=CCN1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-methyl-5-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enylsulfanyl]-1,2,4-triazol-3-amine?
The InChIKey is MGMOSQFTNZMFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N6S/c1-25-16(22)23-24-17(25)28-12-3-2-7-26-8-10-27(11-9-26)15-6-4-5-14(13-15)18(19,20)21/h2-6,13H,7-12H2,1H3,(H2,22,23).
What are the key properties of 4-methyl-5-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enylsulfanyl]-1,2,4-triazol-3-amine?
4-methyl-5-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enylsulfanyl]-1,2,4-triazol-3-amine has a molecular weight of 412.49 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enylsulfanyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 54071090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).