N-[[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl]-2-(triazolidin-4-ylsulfanyl)ethanamine

C22H28N6S — CID 52974860

IUPACN-[[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl]-2-(triazolidin-4-ylsulfanyl)ethanamine
SMILESCc1ccc(-n2cc(CNCCSC3CNNN3)c(-c3cccc(C)c3)n2)cc1
InChIInChI=1S/C22H28N6S/c1-16-6-8-20(9-7-16)28-15-19(13-23-10-11-29-21-14-24-27-25-21)22(26-28)18-5-3-4-17(2)12-18/h3-9,12,15,21,23-25,27H,10-11,13-14H2,1-2H3
InChIKeyIYDRVSYWDCSNSD-UHFFFAOYSA-N
MW408.58 g/mol
LogP2.92
Rot. Bonds8

About N-[[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl]-2-(triazolidin-4-ylsulfanyl)ethanamine

N-[[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl]-2-(triazolidin-4-ylsulfanyl)ethanamine (PubChem CID 52974860) has the molecular formula C22H28N6S and a molecular weight of 408.58 g/mol. Its IUPAC name is N-[[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl]-2-(triazolidin-4-ylsulfanyl)ethanamine.

Molecular Properties

Compound NameN-[[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl]-2-(triazolidin-4-ylsulfanyl)ethanamine
PubChem CID52974860
Molecular FormulaC22H28N6S
Molecular Weight408.58 g/mol
Exact Mass408.21
IUPAC NameN-[[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl]-2-(triazolidin-4-ylsulfanyl)ethanamine
SMILESCc1ccc(-n2cc(CNCCSC3CNNN3)c(-c3cccc(C)c3)n2)cc1
InChIInChI=1S/C22H28N6S/c1-16-6-8-20(9-7-16)28-15-19(13-23-10-11-29-21-14-24-27-25-21)22(26-28)18-5-3-4-17(2)12-18/h3-9,12,15,21,23-25,27H,10-11,13-14H2,1-2H3
InChIKeyIYDRVSYWDCSNSD-UHFFFAOYSA-N
XLogP2.92
TPSA65.94 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.58
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-imidazol-1-yl-N-[[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl]propan-1-amine
CID 42197487
4-[[[1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazol-4-yl]methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120962970
(2S)-2-[[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methylamino]propanamide
CID 29181710
N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-2-methylsulfanylethanamine
CID 42214502
4-(2-methoxyethoxy)-1-[[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl]piperidine
CID 42243755
(1S)-N-methyl-N-[[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl]-1-(1,2-oxazol-3-yl)ethanamine
CID 42194996
4-[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methylamino]cyclohexan-1-ol
CID 42215151
4-[[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylamino]-2,2-dimethylbutanoic acid
CID 122126819
[1-(4-methylphenyl)-3-phenylpyrazol-4-yl]methanamine
CID 28910773
1-(1-ethylpyrazol-4-yl)-N-[[1-(3-methylphenyl)-3-phenylpyrazol-4-yl]methyl]methanamine
CID 54669704
N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-2-(3,5-dimethylpyrazol-1-yl)ethanamine
CID 25382523
N-[[1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazol-4-yl]methyl]-1-[2-(morpholin-4-ylmethyl)phenyl]methanamine
CID 112773639

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl]-2-(triazolidin-4-ylsulfanyl)ethanamine?
The IUPAC name of N-[[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl]-2-(triazolidin-4-ylsulfanyl)ethanamine (CID 52974860) is N-[[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl]-2-(triazolidin-4-ylsulfanyl)ethanamine.
What is the SMILES notation for N-[[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl]-2-(triazolidin-4-ylsulfanyl)ethanamine?
The canonical SMILES for N-[[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl]-2-(triazolidin-4-ylsulfanyl)ethanamine is Cc1ccc(-n2cc(CNCCSC3CNNN3)c(-c3cccc(C)c3)n2)cc1.
What is the InChIKey of N-[[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl]-2-(triazolidin-4-ylsulfanyl)ethanamine?
The InChIKey is IYDRVSYWDCSNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6S/c1-16-6-8-20(9-7-16)28-15-19(13-23-10-11-29-21-14-24-27-25-21)22(26-28)18-5-3-4-17(2)12-18/h3-9,12,15,21,23-25,27H,10-11,13-14H2,1-2H3.
What are the key properties of N-[[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl]-2-(triazolidin-4-ylsulfanyl)ethanamine?
N-[[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl]-2-(triazolidin-4-ylsulfanyl)ethanamine has a molecular weight of 408.58 g/mol, XLogP of 2.92, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl]-2-(triazolidin-4-ylsulfanyl)ethanamine is sourced from PubChem (CID 52974860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).