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

C22H23F3N6O2S — CID 31059643

IUPAC4-benzyl-5-methyl-2-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
SMILESCc1nn(CN2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c(=S)n1Cc1ccccc1
InChIInChI=1S/C22H23F3N6O2S/c1-16-26-30(21(34)29(16)14-17-5-3-2-4-6-17)15-27-9-11-28(12-10-27)19-8-7-18(22(23,24)25)13-20(19)31(32)33/h2-8,13H,9-12,14-15H2,1H3
InChIKeyHKOCNDHEBRYJQK-UHFFFAOYSA-N
MW492.53 g/mol
LogP4.48
Rot. Bonds6

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

4-benzyl-5-methyl-2-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione (PubChem CID 31059643) has the molecular formula C22H23F3N6O2S and a molecular weight of 492.53 g/mol. Its IUPAC name is 4-benzyl-5-methyl-2-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-benzyl-5-methyl-2-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
PubChem CID31059643
Molecular FormulaC22H23F3N6O2S
Molecular Weight492.53 g/mol
Exact Mass492.16
IUPAC Name4-benzyl-5-methyl-2-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
SMILESCc1nn(CN2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c(=S)n1Cc1ccccc1
InChIInChI=1S/C22H23F3N6O2S/c1-16-26-30(21(34)29(16)14-17-5-3-2-4-6-17)15-27-9-11-28(12-10-27)19-8-7-18(22(23,24)25)13-20(19)31(32)33/h2-8,13H,9-12,14-15H2,1H3
InChIKeyHKOCNDHEBRYJQK-UHFFFAOYSA-N
XLogP4.48
TPSA72.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-5-methyl-2-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione?
The IUPAC name of 4-benzyl-5-methyl-2-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione (CID 31059643) is 4-benzyl-5-methyl-2-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-benzyl-5-methyl-2-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione?
The canonical SMILES for 4-benzyl-5-methyl-2-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione is Cc1nn(CN2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c(=S)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-5-methyl-2-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione?
The InChIKey is HKOCNDHEBRYJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O2S/c1-16-26-30(21(34)29(16)14-17-5-3-2-4-6-17)15-27-9-11-28(12-10-27)19-8-7-18(22(23,24)25)13-20(19)31(32)33/h2-8,13H,9-12,14-15H2,1H3.
What are the key properties of 4-benzyl-5-methyl-2-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione?
4-benzyl-5-methyl-2-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione has a molecular weight of 492.53 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-5-methyl-2-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 31059643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).