4-benzyl-5-methyl-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione

C20H24N6S — CID 9280449

IUPAC4-benzyl-5-methyl-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
SMILESCc1nn(CN2CCN(c3ccncc3)CC2)c(=S)n1Cc1ccccc1
InChIInChI=1S/C20H24N6S/c1-17-22-26(20(27)25(17)15-18-5-3-2-4-6-18)16-23-11-13-24(14-12-23)19-7-9-21-10-8-19/h2-10H,11-16H2,1H3
InChIKeyIOLKIRJQRYVYRE-UHFFFAOYSA-N
MW380.52 g/mol
LogP2.95
Rot. Bonds5

About 4-benzyl-5-methyl-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione

4-benzyl-5-methyl-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione (PubChem CID 9280449) has the molecular formula C20H24N6S and a molecular weight of 380.52 g/mol. Its IUPAC name is 4-benzyl-5-methyl-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-benzyl-5-methyl-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
PubChem CID9280449
Molecular FormulaC20H24N6S
Molecular Weight380.52 g/mol
Exact Mass380.18
IUPAC Name4-benzyl-5-methyl-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
SMILESCc1nn(CN2CCN(c3ccncc3)CC2)c(=S)n1Cc1ccccc1
InChIInChI=1S/C20H24N6S/c1-17-22-26(20(27)25(17)15-18-5-3-2-4-6-18)16-23-11-13-24(14-12-23)19-7-9-21-10-8-19/h2-10H,11-16H2,1H3
InChIKeyIOLKIRJQRYVYRE-UHFFFAOYSA-N
XLogP2.95
TPSA42.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-benzyl-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione
CID 26936718
4-benzyl-5-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 27084693
2-[(4-benzylpiperazin-1-yl)methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione
CID 11463520
4-benzyl-2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione
CID 26941317
2-[4-[(4-benzyl-3-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 27084310
2-[(4-benzylpiperazin-1-yl)methyl]-4-ethyl-5-morpholin-4-yl-1,2,4-triazole-3-thione
CID 22109136
4-ethyl-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenyl-1,2,4-triazole-3-thione
CID 7661916
2-[(4-benzylpiperazin-1-yl)methyl]-4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 2454453
4-benzyl-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-5-morpholin-4-yl-1,2,4-triazole-3-thione
CID 22109137
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
4-cyclopropyl-5-pyridin-4-yl-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 9280699
4-ethyl-2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 9279467

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-5-methyl-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione?
The IUPAC name of 4-benzyl-5-methyl-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione (CID 9280449) is 4-benzyl-5-methyl-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-benzyl-5-methyl-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione?
The canonical SMILES for 4-benzyl-5-methyl-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione is Cc1nn(CN2CCN(c3ccncc3)CC2)c(=S)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-5-methyl-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione?
The InChIKey is IOLKIRJQRYVYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6S/c1-17-22-26(20(27)25(17)15-18-5-3-2-4-6-18)16-23-11-13-24(14-12-23)19-7-9-21-10-8-19/h2-10H,11-16H2,1H3.
What are the key properties of 4-benzyl-5-methyl-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione?
4-benzyl-5-methyl-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione has a molecular weight of 380.52 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-5-methyl-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 9280449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).