[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl 4-ethylpiperazine-1-carbodithioate

C17H22FN5S2 — CID 72713763

IUPAC[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl 4-ethylpiperazine-1-carbodithioate
SMILESCCN1CCN(C(=S)SCc2cn(Cc3ccccc3F)nn2)CC1
InChIInChI=1S/C17H22FN5S2/c1-2-21-7-9-22(10-8-21)17(24)25-13-15-12-23(20-19-15)11-14-5-3-4-6-16(14)18/h3-6,12H,2,7-11,13H2,1H3
InChIKeyFKSKRXWLKFIHEU-UHFFFAOYSA-N
MW379.53 g/mol
LogP2.62
Rot. Bonds5

About [1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl 4-ethylpiperazine-1-carbodithioate

[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl 4-ethylpiperazine-1-carbodithioate (PubChem CID 72713763) has the molecular formula C17H22FN5S2 and a molecular weight of 379.53 g/mol. Its IUPAC name is [1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl 4-ethylpiperazine-1-carbodithioate.

Molecular Properties

Compound Name[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl 4-ethylpiperazine-1-carbodithioate
PubChem CID72713763
Molecular FormulaC17H22FN5S2
Molecular Weight379.53 g/mol
Exact Mass379.13
IUPAC Name[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl 4-ethylpiperazine-1-carbodithioate
SMILESCCN1CCN(C(=S)SCc2cn(Cc3ccccc3F)nn2)CC1
InChIInChI=1S/C17H22FN5S2/c1-2-21-7-9-22(10-8-21)17(24)25-13-15-12-23(20-19-15)11-14-5-3-4-6-16(14)18/h3-6,12H,2,7-11,13H2,1H3
InChIKeyFKSKRXWLKFIHEU-UHFFFAOYSA-N
XLogP2.62
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 52.62
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-[(2-fluorophenyl)methyl]triazol-4-yl]methyl 4-ethylpiperazine-1-carbodithioate?
The IUPAC name of [1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl 4-ethylpiperazine-1-carbodithioate (CID 72713763) is [1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl 4-ethylpiperazine-1-carbodithioate.
What is the SMILES notation for [1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl 4-ethylpiperazine-1-carbodithioate?
The canonical SMILES for [1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl 4-ethylpiperazine-1-carbodithioate is CCN1CCN(C(=S)SCc2cn(Cc3ccccc3F)nn2)CC1.
What is the InChIKey of [1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl 4-ethylpiperazine-1-carbodithioate?
The InChIKey is FKSKRXWLKFIHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5S2/c1-2-21-7-9-22(10-8-21)17(24)25-13-15-12-23(20-19-15)11-14-5-3-4-6-16(14)18/h3-6,12H,2,7-11,13H2,1H3.
What are the key properties of [1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl 4-ethylpiperazine-1-carbodithioate?
[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl 4-ethylpiperazine-1-carbodithioate has a molecular weight of 379.53 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl 4-ethylpiperazine-1-carbodithioate is sourced from PubChem (CID 72713763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).