1-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine

C22H23F3N6O2S — CID 2920894

IUPAC1-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
SMILESCn1c(SCCN2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)nnc1-c1ccccc1
InChIInChI=1S/C22H23F3N6O2S/c1-28-20(16-5-3-2-4-6-16)26-27-21(28)34-14-13-29-9-11-30(12-10-29)18-8-7-17(22(23,24)25)15-19(18)31(32)33/h2-8,15H,9-14H2,1H3
InChIKeyJRIYZHCAGPBMDG-UHFFFAOYSA-N
MW492.53 g/mol
LogP4.32
Rot. Bonds7

About 1-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine

1-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine (PubChem CID 2920894) has the molecular formula C22H23F3N6O2S and a molecular weight of 492.53 g/mol. Its IUPAC name is 1-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine.

Molecular Properties

Compound Name1-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
PubChem CID2920894
Molecular FormulaC22H23F3N6O2S
Molecular Weight492.53 g/mol
Exact Mass492.16
IUPAC Name1-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
SMILESCn1c(SCCN2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)nnc1-c1ccccc1
InChIInChI=1S/C22H23F3N6O2S/c1-28-20(16-5-3-2-4-6-16)26-27-21(28)34-14-13-29-9-11-30(12-10-29)18-8-7-17(22(23,24)25)15-19(18)31(32)33/h2-8,15H,9-14H2,1H3
InChIKeyJRIYZHCAGPBMDG-UHFFFAOYSA-N
XLogP4.32
TPSA80.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 54.32
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine?
The IUPAC name of 1-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine (CID 2920894) is 1-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine.
What is the SMILES notation for 1-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine?
The canonical SMILES for 1-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine is Cn1c(SCCN2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)nnc1-c1ccccc1.
What is the InChIKey of 1-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine?
The InChIKey is JRIYZHCAGPBMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O2S/c1-28-20(16-5-3-2-4-6-16)26-27-21(28)34-14-13-29-9-11-30(12-10-29)18-8-7-17(22(23,24)25)15-19(18)31(32)33/h2-8,15H,9-14H2,1H3.
What are the key properties of 1-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine?
1-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine has a molecular weight of 492.53 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine is sourced from PubChem (CID 2920894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).