4-(furan-2-ylmethyl)-5-propan-2-yl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione

C22H26F3N5OS — CID 24587329

IUPAC4-(furan-2-ylmethyl)-5-propan-2-yl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
SMILESCC(C)c1nn(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c(=S)n1Cc1ccco1
InChIInChI=1S/C22H26F3N5OS/c1-16(2)20-26-30(21(32)29(20)14-19-7-4-12-31-19)15-27-8-10-28(11-9-27)18-6-3-5-17(13-18)22(23,24)25/h3-7,12-13,16H,8-11,14-15H2,1-2H3
InChIKeyLQVZQWLFRPFNAR-UHFFFAOYSA-N
MW465.55 g/mol
LogP4.98
Rot. Bonds6

About 4-(furan-2-ylmethyl)-5-propan-2-yl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione

4-(furan-2-ylmethyl)-5-propan-2-yl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione (PubChem CID 24587329) has the molecular formula C22H26F3N5OS and a molecular weight of 465.55 g/mol. Its IUPAC name is 4-(furan-2-ylmethyl)-5-propan-2-yl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-(furan-2-ylmethyl)-5-propan-2-yl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
PubChem CID24587329
Molecular FormulaC22H26F3N5OS
Molecular Weight465.55 g/mol
Exact Mass465.18
IUPAC Name4-(furan-2-ylmethyl)-5-propan-2-yl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
SMILESCC(C)c1nn(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c(=S)n1Cc1ccco1
InChIInChI=1S/C22H26F3N5OS/c1-16(2)20-26-30(21(32)29(20)14-19-7-4-12-31-19)15-27-8-10-28(11-9-27)18-6-3-5-17(13-18)22(23,24)25/h3-7,12-13,16H,8-11,14-15H2,1-2H3
InChIKeyLQVZQWLFRPFNAR-UHFFFAOYSA-N
XLogP4.98
TPSA42.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 54.98
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

3-[3-(furan-2-yl)-5-sulfanylidene-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazol-4-yl]propanamide
CID 38874162
5-(4-methylphenyl)-4-(2-propan-2-ylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 2449429
5-(2-fluorophenyl)-4-methyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 31056941
2-(furan-2-yl)-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3,4-oxadiazole
CID 4827831
2-methyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 61075067
1-(furan-2-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 44777878
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CID 18761081
1-[(5-tert-butylfuran-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 22762653
4,5-dichloro-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyridazin-3-one
CID 46807427
1-(2-bromoethyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 61287958
5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 3584992
6-ethyl-3-[(S)-[1-(furan-2-ylmethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinolin-2-one
CID 1471263

Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-ylmethyl)-5-propan-2-yl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione?
The IUPAC name of 4-(furan-2-ylmethyl)-5-propan-2-yl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione (CID 24587329) is 4-(furan-2-ylmethyl)-5-propan-2-yl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-(furan-2-ylmethyl)-5-propan-2-yl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione?
The canonical SMILES for 4-(furan-2-ylmethyl)-5-propan-2-yl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione is CC(C)c1nn(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c(=S)n1Cc1ccco1.
What is the InChIKey of 4-(furan-2-ylmethyl)-5-propan-2-yl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione?
The InChIKey is LQVZQWLFRPFNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N5OS/c1-16(2)20-26-30(21(32)29(20)14-19-7-4-12-31-19)15-27-8-10-28(11-9-27)18-6-3-5-17(13-18)22(23,24)25/h3-7,12-13,16H,8-11,14-15H2,1-2H3.
What are the key properties of 4-(furan-2-ylmethyl)-5-propan-2-yl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione?
4-(furan-2-ylmethyl)-5-propan-2-yl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione has a molecular weight of 465.55 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-ylmethyl)-5-propan-2-yl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 24587329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).