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

C15H18FN5S2 — CID 71652979

IUPAC[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl piperazine-1-carbodithioate
SMILESFc1ccc(Cn2cc(CSC(=S)N3CCNCC3)nn2)cc1
InChIInChI=1S/C15H18FN5S2/c16-13-3-1-12(2-4-13)9-21-10-14(18-19-21)11-23-15(22)20-7-5-17-6-8-20/h1-4,10,17H,5-9,11H2
InChIKeyNIOFPSXTDKUONK-UHFFFAOYSA-N
MW351.48 g/mol
LogP1.89
Rot. Bonds4

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

[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl piperazine-1-carbodithioate (PubChem CID 71652979) has the molecular formula C15H18FN5S2 and a molecular weight of 351.48 g/mol. Its IUPAC name is [1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl piperazine-1-carbodithioate.

Molecular Properties

Compound Name[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl piperazine-1-carbodithioate
PubChem CID71652979
Molecular FormulaC15H18FN5S2
Molecular Weight351.48 g/mol
Exact Mass351.10
IUPAC Name[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl piperazine-1-carbodithioate
SMILESFc1ccc(Cn2cc(CSC(=S)N3CCNCC3)nn2)cc1
InChIInChI=1S/C15H18FN5S2/c16-13-3-1-12(2-4-13)9-21-10-14(18-19-21)11-23-15(22)20-7-5-17-6-8-20/h1-4,10,17H,5-9,11H2
InChIKeyNIOFPSXTDKUONK-UHFFFAOYSA-N
XLogP1.89
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 51.89
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-fluorophenyl)methyl]triazol-4-yl]methyl piperazine-1-carbodithioate?
The IUPAC name of [1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl piperazine-1-carbodithioate (CID 71652979) is [1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl piperazine-1-carbodithioate.
What is the SMILES notation for [1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl piperazine-1-carbodithioate?
The canonical SMILES for [1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl piperazine-1-carbodithioate is Fc1ccc(Cn2cc(CSC(=S)N3CCNCC3)nn2)cc1.
What is the InChIKey of [1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl piperazine-1-carbodithioate?
The InChIKey is NIOFPSXTDKUONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN5S2/c16-13-3-1-12(2-4-13)9-21-10-14(18-19-21)11-23-15(22)20-7-5-17-6-8-20/h1-4,10,17H,5-9,11H2.
What are the key properties of [1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl piperazine-1-carbodithioate?
[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl piperazine-1-carbodithioate has a molecular weight of 351.48 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl piperazine-1-carbodithioate is sourced from PubChem (CID 71652979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).