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

C24H29FN6S — CID 55430242

IUPAC2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
SMILESFc1ccc(N2CCN(Cn3nc(CN4CCCC4)n(-c4ccccc4)c3=S)CC2)cc1
InChIInChI=1S/C24H29FN6S/c25-20-8-10-21(11-9-20)29-16-14-28(15-17-29)19-30-24(32)31(22-6-2-1-3-7-22)23(26-30)18-27-12-4-5-13-27/h1-3,6-11H,4-5,12-19H2
InChIKeyMQKHNJYXRGCJOI-UHFFFAOYSA-N
MW452.60 g/mol
LogP3.92
Rot. Bonds6

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

2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione (PubChem CID 55430242) has the molecular formula C24H29FN6S and a molecular weight of 452.60 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
PubChem CID55430242
Molecular FormulaC24H29FN6S
Molecular Weight452.60 g/mol
Exact Mass452.22
IUPAC Name2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
SMILESFc1ccc(N2CCN(Cn3nc(CN4CCCC4)n(-c4ccccc4)c3=S)CC2)cc1
InChIInChI=1S/C24H29FN6S/c25-20-8-10-21(11-9-20)29-16-14-28(15-17-29)19-30-24(32)31(22-6-2-1-3-7-22)23(26-30)18-27-12-4-5-13-27/h1-3,6-11H,4-5,12-19H2
InChIKeyMQKHNJYXRGCJOI-UHFFFAOYSA-N
XLogP3.92
TPSA32.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 53.92
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

2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione
CID 17491024
5-(4-fluorophenyl)-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione
CID 2349422
4-ethyl-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenyl-1,2,4-triazole-3-thione
CID 7661916
2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 2393421
2-[(4-phenylpiperazin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione
CID 31581228
5-(2-chlorophenyl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
CID 23966334
5-benzyl-4-phenyl-2-(1,4-thiazepan-4-ylmethyl)-1,2,4-triazole-3-thione
CID 55860198
5-(4-methoxyphenyl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
CID 17386891
1-(4-fluorophenyl)-4-[2-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)ethyl]piperazine
CID 15575683
2-(morpholin-4-ylmethyl)-4,5-diphenyl-1,2,4-triazole-3-thione
CID 980223
5-(4-chlorophenyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 46799250
1-benzyl-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperazine
CID 171911015

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione (CID 55430242) is 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione is Fc1ccc(N2CCN(Cn3nc(CN4CCCC4)n(-c4ccccc4)c3=S)CC2)cc1.
What is the InChIKey of 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione?
The InChIKey is MQKHNJYXRGCJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN6S/c25-20-8-10-21(11-9-20)29-16-14-28(15-17-29)19-30-24(32)31(22-6-2-1-3-7-22)23(26-30)18-27-12-4-5-13-27/h1-3,6-11H,4-5,12-19H2.
What are the key properties of 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione?
2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione has a molecular weight of 452.60 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 55430242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).