[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl piperidine-1-carbodithioate

C16H19ClN4S2 — CID 72714192

IUPAC[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl piperidine-1-carbodithioate
SMILESS=C(SCc1cn(Cc2ccc(Cl)cc2)nn1)N1CCCCC1
InChIInChI=1S/C16H19ClN4S2/c17-14-6-4-13(5-7-14)10-21-11-15(18-19-21)12-23-16(22)20-8-2-1-3-9-20/h4-7,11H,1-3,8-10,12H2
InChIKeyNEBSWKRRFLEZJS-UHFFFAOYSA-N
MW366.94 g/mol
LogP3.98
Rot. Bonds4

About [1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl piperidine-1-carbodithioate

[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl piperidine-1-carbodithioate (PubChem CID 72714192) has the molecular formula C16H19ClN4S2 and a molecular weight of 366.94 g/mol. Its IUPAC name is [1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl piperidine-1-carbodithioate.

Molecular Properties

Compound Name[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl piperidine-1-carbodithioate
PubChem CID72714192
Molecular FormulaC16H19ClN4S2
Molecular Weight366.94 g/mol
Exact Mass366.07
IUPAC Name[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl piperidine-1-carbodithioate
SMILESS=C(SCc1cn(Cc2ccc(Cl)cc2)nn1)N1CCCCC1
InChIInChI=1S/C16H19ClN4S2/c17-14-6-4-13(5-7-14)10-21-11-15(18-19-21)12-23-16(22)20-8-2-1-3-9-20/h4-7,11H,1-3,8-10,12H2
InChIKeyNEBSWKRRFLEZJS-UHFFFAOYSA-N
XLogP3.98
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.94
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-chlorophenyl)methyl]triazol-4-yl]methyl piperidine-1-carbodithioate?
The IUPAC name of [1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl piperidine-1-carbodithioate (CID 72714192) is [1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl piperidine-1-carbodithioate.
What is the SMILES notation for [1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl piperidine-1-carbodithioate?
The canonical SMILES for [1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl piperidine-1-carbodithioate is S=C(SCc1cn(Cc2ccc(Cl)cc2)nn1)N1CCCCC1.
What is the InChIKey of [1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl piperidine-1-carbodithioate?
The InChIKey is NEBSWKRRFLEZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4S2/c17-14-6-4-13(5-7-14)10-21-11-15(18-19-21)12-23-16(22)20-8-2-1-3-9-20/h4-7,11H,1-3,8-10,12H2.
What are the key properties of [1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl piperidine-1-carbodithioate?
[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl piperidine-1-carbodithioate has a molecular weight of 366.94 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl piperidine-1-carbodithioate is sourced from PubChem (CID 72714192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).