[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl piperazine-1-carbodithioate

C16H18F3N5S2 — CID 72713325

IUPAC[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl piperazine-1-carbodithioate
SMILESFC(F)(F)c1ccc(Cn2cc(CSC(=S)N3CCNCC3)nn2)cc1
InChIInChI=1S/C16H18F3N5S2/c17-16(18,19)13-3-1-12(2-4-13)9-24-10-14(21-22-24)11-26-15(25)23-7-5-20-6-8-23/h1-4,10,20H,5-9,11H2
InChIKeyYVJDGLNNWCBKTK-UHFFFAOYSA-N
MW401.48 g/mol
LogP2.77
Rot. Bonds4

About [1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl piperazine-1-carbodithioate

[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl piperazine-1-carbodithioate (PubChem CID 72713325) has the molecular formula C16H18F3N5S2 and a molecular weight of 401.48 g/mol. Its IUPAC name is [1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl piperazine-1-carbodithioate.

Molecular Properties

Compound Name[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl piperazine-1-carbodithioate
PubChem CID72713325
Molecular FormulaC16H18F3N5S2
Molecular Weight401.48 g/mol
Exact Mass401.10
IUPAC Name[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl piperazine-1-carbodithioate
SMILESFC(F)(F)c1ccc(Cn2cc(CSC(=S)N3CCNCC3)nn2)cc1
InChIInChI=1S/C16H18F3N5S2/c17-16(18,19)13-3-1-12(2-4-13)9-24-10-14(21-22-24)11-26-15(25)23-7-5-20-6-8-23/h1-4,10,20H,5-9,11H2
InChIKeyYVJDGLNNWCBKTK-UHFFFAOYSA-N
XLogP2.77
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl piperazine-1-carbodithioate?
The IUPAC name of [1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl piperazine-1-carbodithioate (CID 72713325) is [1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl piperazine-1-carbodithioate.
What is the SMILES notation for [1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl piperazine-1-carbodithioate?
The canonical SMILES for [1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl piperazine-1-carbodithioate is FC(F)(F)c1ccc(Cn2cc(CSC(=S)N3CCNCC3)nn2)cc1.
What is the InChIKey of [1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl piperazine-1-carbodithioate?
The InChIKey is YVJDGLNNWCBKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N5S2/c17-16(18,19)13-3-1-12(2-4-13)9-24-10-14(21-22-24)11-26-15(25)23-7-5-20-6-8-23/h1-4,10,20H,5-9,11H2.
What are the key properties of [1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl piperazine-1-carbodithioate?
[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl piperazine-1-carbodithioate has a molecular weight of 401.48 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl piperazine-1-carbodithioate is sourced from PubChem (CID 72713325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).