4-benzyl-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-5-morpholin-4-yl-1,2,4-triazole-3-thione

C26H34N6OS — CID 22109137

IUPAC4-benzyl-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-5-morpholin-4-yl-1,2,4-triazole-3-thione
SMILESCc1ccccc1CN1CCN(Cn2nc(N3CCOCC3)n(Cc3ccccc3)c2=S)CC1
InChIInChI=1S/C26H34N6OS/c1-22-7-5-6-10-24(22)20-28-11-13-29(14-12-28)21-32-26(34)31(19-23-8-3-2-4-9-23)25(27-32)30-15-17-33-18-16-30/h2-10H,11-21H2,1H3
InChIKeyAZZJMVFWPRJGKT-UHFFFAOYSA-N
MW478.67 g/mol
LogP3.38
Rot. Bonds7

About 4-benzyl-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-5-morpholin-4-yl-1,2,4-triazole-3-thione

4-benzyl-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-5-morpholin-4-yl-1,2,4-triazole-3-thione (PubChem CID 22109137) has the molecular formula C26H34N6OS and a molecular weight of 478.67 g/mol. Its IUPAC name is 4-benzyl-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-5-morpholin-4-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-benzyl-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-5-morpholin-4-yl-1,2,4-triazole-3-thione
PubChem CID22109137
Molecular FormulaC26H34N6OS
Molecular Weight478.67 g/mol
Exact Mass478.25
IUPAC Name4-benzyl-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-5-morpholin-4-yl-1,2,4-triazole-3-thione
SMILESCc1ccccc1CN1CCN(Cn2nc(N3CCOCC3)n(Cc3ccccc3)c2=S)CC1
InChIInChI=1S/C26H34N6OS/c1-22-7-5-6-10-24(22)20-28-11-13-29(14-12-28)21-32-26(34)31(19-23-8-3-2-4-9-23)25(27-32)30-15-17-33-18-16-30/h2-10H,11-21H2,1H3
InChIKeyAZZJMVFWPRJGKT-UHFFFAOYSA-N
XLogP3.38
TPSA41.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.67
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-benzylpiperazin-1-yl)methyl]-4-ethyl-5-morpholin-4-yl-1,2,4-triazole-3-thione
CID 22109136
4-benzyl-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-5-morpholin-4-yl-1,2,4-triazole-3-thione
CID 30140254
2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-5-morpholin-4-yl-4-phenyl-1,2,4-triazole-3-thione
CID 31131872
4-benzyl-5-methyl-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 9280449
ethane;4-[(2-methylphenyl)methyl]morpholine
CID 142083627
2-[(4-benzylpiperazin-1-yl)methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione
CID 11463520
4-cyclopropyl-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-5-propan-2-yl-1,2,4-triazole-3-thione
CID 35868332
2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione
CID 31009491
4-benzyl-2-[[cyclohexylmethyl(cyclopropyl)amino]methyl]-5-morpholin-4-yl-1,2,4-triazole-3-thione
CID 47089136
4-benzyl-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione
CID 26936718
benzyl-methyl-[[4-(2-methylpropyl)-3-morpholin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]azanium
CID 9193023
4-[4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]pyrimidin-2-yl]morpholine
CID 154575674

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-5-morpholin-4-yl-1,2,4-triazole-3-thione?
The IUPAC name of 4-benzyl-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-5-morpholin-4-yl-1,2,4-triazole-3-thione (CID 22109137) is 4-benzyl-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-5-morpholin-4-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-benzyl-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-5-morpholin-4-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 4-benzyl-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-5-morpholin-4-yl-1,2,4-triazole-3-thione is Cc1ccccc1CN1CCN(Cn2nc(N3CCOCC3)n(Cc3ccccc3)c2=S)CC1.
What is the InChIKey of 4-benzyl-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-5-morpholin-4-yl-1,2,4-triazole-3-thione?
The InChIKey is AZZJMVFWPRJGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6OS/c1-22-7-5-6-10-24(22)20-28-11-13-29(14-12-28)21-32-26(34)31(19-23-8-3-2-4-9-23)25(27-32)30-15-17-33-18-16-30/h2-10H,11-21H2,1H3.
What are the key properties of 4-benzyl-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-5-morpholin-4-yl-1,2,4-triazole-3-thione?
4-benzyl-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-5-morpholin-4-yl-1,2,4-triazole-3-thione has a molecular weight of 478.67 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-5-morpholin-4-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 22109137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).