4-benzyl-5-(2-fluorophenyl)-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione

C21H23FN4S — CID 2119103

IUPAC4-benzyl-5-(2-fluorophenyl)-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione
SMILESFc1ccccc1-c1nn(CN2CCCCC2)c(=S)n1Cc1ccccc1
InChIInChI=1S/C21H23FN4S/c22-19-12-6-5-11-18(19)20-23-26(16-24-13-7-2-8-14-24)21(27)25(20)15-17-9-3-1-4-10-17/h1,3-6,9-12H,2,7-8,13-16H2
InChIKeySKIOQUVWIPRXLK-UHFFFAOYSA-N
MW382.51 g/mol
LogP4.71
Rot. Bonds5

About 4-benzyl-5-(2-fluorophenyl)-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione

4-benzyl-5-(2-fluorophenyl)-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione (PubChem CID 2119103) has the molecular formula C21H23FN4S and a molecular weight of 382.51 g/mol. Its IUPAC name is 4-benzyl-5-(2-fluorophenyl)-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-benzyl-5-(2-fluorophenyl)-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione
PubChem CID2119103
Molecular FormulaC21H23FN4S
Molecular Weight382.51 g/mol
Exact Mass382.16
IUPAC Name4-benzyl-5-(2-fluorophenyl)-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione
SMILESFc1ccccc1-c1nn(CN2CCCCC2)c(=S)n1Cc1ccccc1
InChIInChI=1S/C21H23FN4S/c22-19-12-6-5-11-18(19)20-23-26(16-24-13-7-2-8-14-24)21(27)25(20)15-17-9-3-1-4-10-17/h1,3-6,9-12H,2,7-8,13-16H2
InChIKeySKIOQUVWIPRXLK-UHFFFAOYSA-N
XLogP4.71
TPSA25.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
5-(2-chlorophenyl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
CID 23966334
2-[(4-benzylpiperazin-1-yl)methyl]-5-(2-chlorophenyl)-4-methyl-1,2,4-triazole-3-thione
CID 30743447
4-cyclohexyl-5-(2-fluorophenyl)-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione
CID 2357253
2-[(4-benzylpiperazin-1-yl)methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione
CID 11463520
4-(2-hydroxyethyl)-5-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
CID 10733325
5-(2-fluorophenyl)-4-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 35946899
[1-[(4-benzyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 35870300
5-(2-fluorophenyl)-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 55861362
4-benzyl-5-methyl-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 9280449
4-cyclopropyl-5-(2-fluorophenyl)-2-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 37300368
4-cyclopropyl-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-5-(2-fluorophenyl)-1,2,4-triazole-3-thione
CID 26031682

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-5-(2-fluorophenyl)-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione?
The IUPAC name of 4-benzyl-5-(2-fluorophenyl)-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione (CID 2119103) is 4-benzyl-5-(2-fluorophenyl)-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-benzyl-5-(2-fluorophenyl)-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione?
The canonical SMILES for 4-benzyl-5-(2-fluorophenyl)-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione is Fc1ccccc1-c1nn(CN2CCCCC2)c(=S)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-5-(2-fluorophenyl)-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione?
The InChIKey is SKIOQUVWIPRXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4S/c22-19-12-6-5-11-18(19)20-23-26(16-24-13-7-2-8-14-24)21(27)25(20)15-17-9-3-1-4-10-17/h1,3-6,9-12H,2,7-8,13-16H2.
What are the key properties of 4-benzyl-5-(2-fluorophenyl)-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione?
4-benzyl-5-(2-fluorophenyl)-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione has a molecular weight of 382.51 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-5-(2-fluorophenyl)-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 2119103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).