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

C21H23F3N6S — CID 27084693

IUPAC4-benzyl-5-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
SMILESCc1nn(CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)c(=S)n1Cc1ccccc1
InChIInChI=1S/C21H23F3N6S/c1-16-26-30(20(31)29(16)14-17-5-3-2-4-6-17)15-27-9-11-28(12-10-27)19-8-7-18(13-25-19)21(22,23)24/h2-8,13H,9-12,14-15H2,1H3
InChIKeyUVVXSYGEWRPONS-UHFFFAOYSA-N
MW448.52 g/mol
LogP3.96
Rot. Bonds5

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

4-benzyl-5-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione (PubChem CID 27084693) has the molecular formula C21H23F3N6S and a molecular weight of 448.52 g/mol. Its IUPAC name is 4-benzyl-5-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-benzyl-5-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
PubChem CID27084693
Molecular FormulaC21H23F3N6S
Molecular Weight448.52 g/mol
Exact Mass448.17
IUPAC Name4-benzyl-5-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
SMILESCc1nn(CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)c(=S)n1Cc1ccccc1
InChIInChI=1S/C21H23F3N6S/c1-16-26-30(20(31)29(16)14-17-5-3-2-4-6-17)15-27-9-11-28(12-10-27)19-8-7-18(13-25-19)21(22,23)24/h2-8,13H,9-12,14-15H2,1H3
InChIKeyUVVXSYGEWRPONS-UHFFFAOYSA-N
XLogP3.96
TPSA42.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.96
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-propyl-5-pyridin-4-yl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 27084746
4-benzyl-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione
CID 26936718
5-(2-chlorophenyl)-4-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,2,4-triazole-3-thione
CID 27390625
5-cyclopropyl-4-prop-2-enyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 27084679
1-[(4-chlorophenyl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 45277944
4-cyclopropyl-5-thiophen-2-yl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,2,4-triazole-3-thione
CID 27390684
2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]phthalazin-1-one
CID 17430873
1-[(2-fluorophenyl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 78782251
N,N-dimethyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanamine
CID 174557120
5,6-dimethyl-3-oxo-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]pyridazine-4-carbonitrile
CID 9240078
2-[(4-benzylpiperazin-1-yl)methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione
CID 11463520
1-(2-pyrazol-1-ylethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 47521346

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-5-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione?
The IUPAC name of 4-benzyl-5-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione (CID 27084693) is 4-benzyl-5-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-benzyl-5-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione?
The canonical SMILES for 4-benzyl-5-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione is Cc1nn(CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)c(=S)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-5-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione?
The InChIKey is UVVXSYGEWRPONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6S/c1-16-26-30(20(31)29(16)14-17-5-3-2-4-6-17)15-27-9-11-28(12-10-27)19-8-7-18(13-25-19)21(22,23)24/h2-8,13H,9-12,14-15H2,1H3.
What are the key properties of 4-benzyl-5-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione?
4-benzyl-5-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione has a molecular weight of 448.52 g/mol, XLogP of 3.96, 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-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 27084693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).