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

C21H24FN5S — CID 26936718

IUPAC4-benzyl-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione
SMILESCc1nn(CN2CCN(c3ccccc3F)CC2)c(=S)n1Cc1ccccc1
InChIInChI=1S/C21H24FN5S/c1-17-23-27(21(28)26(17)15-18-7-3-2-4-8-18)16-24-11-13-25(14-12-24)20-10-6-5-9-19(20)22/h2-10H,11-16H2,1H3
InChIKeyAEROLAIHVHXGKW-UHFFFAOYSA-N
MW397.52 g/mol
LogP3.69
Rot. Bonds5

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

4-benzyl-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione (PubChem CID 26936718) has the molecular formula C21H24FN5S and a molecular weight of 397.52 g/mol. Its IUPAC name is 4-benzyl-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-benzyl-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione
PubChem CID26936718
Molecular FormulaC21H24FN5S
Molecular Weight397.52 g/mol
Exact Mass397.17
IUPAC Name4-benzyl-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione
SMILESCc1nn(CN2CCN(c3ccccc3F)CC2)c(=S)n1Cc1ccccc1
InChIInChI=1S/C21H24FN5S/c1-17-23-27(21(28)26(17)15-18-7-3-2-4-8-18)16-24-11-13-25(14-12-24)20-10-6-5-9-19(20)22/h2-10H,11-16H2,1H3
InChIKeyAEROLAIHVHXGKW-UHFFFAOYSA-N
XLogP3.69
TPSA29.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-benzyl-5-methyl-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 9280449
4-benzyl-5-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 27084693
4-benzyl-5-(2-fluorophenyl)-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione
CID 2119103
5-(4-fluorophenyl)-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione
CID 2349422
4-benzyl-2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione
CID 35931416
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
4-benzyl-5-[(4-ethylphenoxy)methyl]-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 5237304
3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione
CID 25468385
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-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

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione?
The IUPAC name of 4-benzyl-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione (CID 26936718) is 4-benzyl-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-benzyl-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione?
The canonical SMILES for 4-benzyl-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione is Cc1nn(CN2CCN(c3ccccc3F)CC2)c(=S)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione?
The InChIKey is AEROLAIHVHXGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5S/c1-17-23-27(21(28)26(17)15-18-7-3-2-4-8-18)16-24-11-13-25(14-12-24)20-10-6-5-9-19(20)22/h2-10H,11-16H2,1H3.
What are the key properties of 4-benzyl-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione?
4-benzyl-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione has a molecular weight of 397.52 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 26936718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).