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

C25H32N6OS — CID 31131872

IUPAC2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-5-morpholin-4-yl-4-phenyl-1,2,4-triazole-3-thione
SMILESCc1cccc(CN2CCN(Cn3nc(N4CCOCC4)n(-c4ccccc4)c3=S)CC2)c1
InChIInChI=1S/C25H32N6OS/c1-21-6-5-7-22(18-21)19-27-10-12-28(13-11-27)20-30-25(33)31(23-8-3-2-4-9-23)24(26-30)29-14-16-32-17-15-29/h2-9,18H,10-17,19-20H2,1H3
InChIKeyZUCVYKXOOBLCNG-UHFFFAOYSA-N
MW464.64 g/mol
LogP3.32
Rot. Bonds6

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

2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-5-morpholin-4-yl-4-phenyl-1,2,4-triazole-3-thione (PubChem CID 31131872) has the molecular formula C25H32N6OS and a molecular weight of 464.64 g/mol. Its IUPAC name is 2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-5-morpholin-4-yl-4-phenyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-5-morpholin-4-yl-4-phenyl-1,2,4-triazole-3-thione
PubChem CID31131872
Molecular FormulaC25H32N6OS
Molecular Weight464.64 g/mol
Exact Mass464.24
IUPAC Name2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-5-morpholin-4-yl-4-phenyl-1,2,4-triazole-3-thione
SMILESCc1cccc(CN2CCN(Cn3nc(N4CCOCC4)n(-c4ccccc4)c3=S)CC2)c1
InChIInChI=1S/C25H32N6OS/c1-21-6-5-7-22(18-21)19-27-10-12-28(13-11-27)20-30-25(33)31(23-8-3-2-4-9-23)24(26-30)29-14-16-32-17-15-29/h2-9,18H,10-17,19-20H2,1H3
InChIKeyZUCVYKXOOBLCNG-UHFFFAOYSA-N
XLogP3.32
TPSA41.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.64
LogP ≤ 53.32
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-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-5-morpholin-4-yl-1,2,4-triazole-3-thione
CID 22109137
2-(morpholin-4-ylmethyl)-4,5-diphenyl-1,2,4-triazole-3-thione
CID 980223
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
1-(3-methylphenyl)-4-(morpholin-4-ylmethyl)tetrazole-5-thione
CID 9179350
4-(3-methylphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione
CID 16761391
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-morpholin-4-ylmethanone
CID 110398802
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-morpholin-4-ylpropan-2-ol
CID 3817099
4-ethyl-2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 9279467
1-(4-methoxyphenyl)-4-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]tetrazole-5-thione
CID 9171552
2-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-5-methyl-4-(3-methylphenyl)-1,2,4-triazole-3-thione
CID 17495307
4-ethyl-5-(3-methylphenyl)-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione
CID 78785988

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-5-morpholin-4-yl-4-phenyl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-5-morpholin-4-yl-4-phenyl-1,2,4-triazole-3-thione (CID 31131872) is 2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-5-morpholin-4-yl-4-phenyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-5-morpholin-4-yl-4-phenyl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-5-morpholin-4-yl-4-phenyl-1,2,4-triazole-3-thione is Cc1cccc(CN2CCN(Cn3nc(N4CCOCC4)n(-c4ccccc4)c3=S)CC2)c1.
What is the InChIKey of 2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-5-morpholin-4-yl-4-phenyl-1,2,4-triazole-3-thione?
The InChIKey is ZUCVYKXOOBLCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6OS/c1-21-6-5-7-22(18-21)19-27-10-12-28(13-11-27)20-30-25(33)31(23-8-3-2-4-9-23)24(26-30)29-14-16-32-17-15-29/h2-9,18H,10-17,19-20H2,1H3.
What are the key properties of 2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-5-morpholin-4-yl-4-phenyl-1,2,4-triazole-3-thione?
2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-5-morpholin-4-yl-4-phenyl-1,2,4-triazole-3-thione has a molecular weight of 464.64 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-5-morpholin-4-yl-4-phenyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 31131872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).