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

C16H20FN5S2 — CID 72713758

IUPAC[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl 4-methylpiperazine-1-carbodithioate
SMILESCN1CCN(C(=S)SCc2cn(Cc3ccccc3F)nn2)CC1
InChIInChI=1S/C16H20FN5S2/c1-20-6-8-21(9-7-20)16(23)24-12-14-11-22(19-18-14)10-13-4-2-3-5-15(13)17/h2-5,11H,6-10,12H2,1H3
InChIKeyWCWSWYDTNITEJO-UHFFFAOYSA-N
MW365.50 g/mol
LogP2.23
Rot. Bonds4

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

[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl 4-methylpiperazine-1-carbodithioate (PubChem CID 72713758) has the molecular formula C16H20FN5S2 and a molecular weight of 365.50 g/mol. Its IUPAC name is [1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl 4-methylpiperazine-1-carbodithioate.

Molecular Properties

Compound Name[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl 4-methylpiperazine-1-carbodithioate
PubChem CID72713758
Molecular FormulaC16H20FN5S2
Molecular Weight365.50 g/mol
Exact Mass365.11
IUPAC Name[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl 4-methylpiperazine-1-carbodithioate
SMILESCN1CCN(C(=S)SCc2cn(Cc3ccccc3F)nn2)CC1
InChIInChI=1S/C16H20FN5S2/c1-20-6-8-21(9-7-20)16(23)24-12-14-11-22(19-18-14)10-13-4-2-3-5-15(13)17/h2-5,11H,6-10,12H2,1H3
InChIKeyWCWSWYDTNITEJO-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'}

Analyze [1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl 4-methylpiperazine-1-carbodithioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl (3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-oxopiperidine-1-carbodithioate
CID 155552165
1-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-4-[(4-methylphenyl)methyl]piperazine
CID 155804076
[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl piperazine-1-carbodithioate
CID 71653121
tert-butyl 4-[[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate
CID 72713540
2-[1-[(2,3-difluorophenyl)methyl]triazol-4-yl]ethanol
CID 55066656
1-[(2-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)triazole
CID 167855706
[1-[(2-fluorophenyl)methyl]triazol-4-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone
CID 42591846
2-[1-[(2,3-difluorophenyl)methyl]triazol-4-yl]acetic acid
CID 107461349
1-[1-[(2-fluorophenyl)methyl]triazol-4-yl]ethanamine
CID 114420088
3-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 163355100
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-[(2-fluorophenyl)methyl]triazol-4-yl]methanone
CID 25367921
2-[1-[(3-chloro-2-fluorophenyl)methyl]triazol-4-yl]ethanamine
CID 102858574

Frequently Asked Questions

What is the IUPAC name of [1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl 4-methylpiperazine-1-carbodithioate?
The IUPAC name of [1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl 4-methylpiperazine-1-carbodithioate (CID 72713758) is [1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl 4-methylpiperazine-1-carbodithioate.
What is the SMILES notation for [1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl 4-methylpiperazine-1-carbodithioate?
The canonical SMILES for [1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl 4-methylpiperazine-1-carbodithioate is CN1CCN(C(=S)SCc2cn(Cc3ccccc3F)nn2)CC1.
What is the InChIKey of [1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl 4-methylpiperazine-1-carbodithioate?
The InChIKey is WCWSWYDTNITEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN5S2/c1-20-6-8-21(9-7-20)16(23)24-12-14-11-22(19-18-14)10-13-4-2-3-5-15(13)17/h2-5,11H,6-10,12H2,1H3.
What are the key properties of [1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl 4-methylpiperazine-1-carbodithioate?
[1-[(2-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-[(2-fluorophenyl)methyl]triazol-4-yl]methyl 4-methylpiperazine-1-carbodithioate is sourced from PubChem (CID 72713758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).