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

C16H20FN5S2 — CID 72713760

IUPAC[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl 4-methylpiperazine-1-carbodithioate
SMILESCN1CCN(C(=S)SCc2cn(Cc3ccc(F)cc3)nn2)CC1
InChIInChI=1S/C16H20FN5S2/c1-20-6-8-21(9-7-20)16(23)24-12-15-11-22(19-18-15)10-13-2-4-14(17)5-3-13/h2-5,11H,6-10,12H2,1H3
InChIKeyABVZUNXURVCPDA-UHFFFAOYSA-N
MW365.50 g/mol
LogP2.23
Rot. Bonds4

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

[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl 4-methylpiperazine-1-carbodithioate (PubChem CID 72713760) has the molecular formula C16H20FN5S2 and a molecular weight of 365.50 g/mol. Its IUPAC name is [1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl 4-methylpiperazine-1-carbodithioate.

Molecular Properties

Compound Name[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl 4-methylpiperazine-1-carbodithioate
PubChem CID72713760
Molecular FormulaC16H20FN5S2
Molecular Weight365.50 g/mol
Exact Mass365.11
IUPAC Name[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl 4-methylpiperazine-1-carbodithioate
SMILESCN1CCN(C(=S)SCc2cn(Cc3ccc(F)cc3)nn2)CC1
InChIInChI=1S/C16H20FN5S2/c1-20-6-8-21(9-7-20)16(23)24-12-15-11-22(19-18-15)10-13-2-4-14(17)5-3-13/h2-5,11H,6-10,12H2,1H3
InChIKeyABVZUNXURVCPDA-UHFFFAOYSA-N
XLogP2.23
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 52.23
H-Bond Donors ≤ 50
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 4-methylpiperazine-1-carbodithioate?
The IUPAC name of [1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl 4-methylpiperazine-1-carbodithioate (CID 72713760) is [1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl 4-methylpiperazine-1-carbodithioate.
What is the SMILES notation for [1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl 4-methylpiperazine-1-carbodithioate?
The canonical SMILES for [1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl 4-methylpiperazine-1-carbodithioate is CN1CCN(C(=S)SCc2cn(Cc3ccc(F)cc3)nn2)CC1.
What is the InChIKey of [1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl 4-methylpiperazine-1-carbodithioate?
The InChIKey is ABVZUNXURVCPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN5S2/c1-20-6-8-21(9-7-20)16(23)24-12-15-11-22(19-18-15)10-13-2-4-14(17)5-3-13/h2-5,11H,6-10,12H2,1H3.
What are the key properties of [1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl 4-methylpiperazine-1-carbodithioate?
[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl 4-methylpiperazine-1-carbodithioate has a molecular weight of 365.50 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 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 4-methylpiperazine-1-carbodithioate is sourced from PubChem (CID 72713760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).