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

C16H20ClN5S2 — CID 72713761

IUPAC[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl 4-methylpiperazine-1-carbodithioate
SMILESCN1CCN(C(=S)SCc2cn(Cc3ccccc3Cl)nn2)CC1
InChIInChI=1S/C16H20ClN5S2/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
InChIKeyDLYIMXHNKLQTKT-UHFFFAOYSA-N
MW381.96 g/mol
LogP2.75
Rot. Bonds4

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

[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl 4-methylpiperazine-1-carbodithioate (PubChem CID 72713761) has the molecular formula C16H20ClN5S2 and a molecular weight of 381.96 g/mol. Its IUPAC name is [1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl 4-methylpiperazine-1-carbodithioate.

Molecular Properties

Compound Name[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl 4-methylpiperazine-1-carbodithioate
PubChem CID72713761
Molecular FormulaC16H20ClN5S2
Molecular Weight381.96 g/mol
Exact Mass381.08
IUPAC Name[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl 4-methylpiperazine-1-carbodithioate
SMILESCN1CCN(C(=S)SCc2cn(Cc3ccccc3Cl)nn2)CC1
InChIInChI=1S/C16H20ClN5S2/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
InChIKeyDLYIMXHNKLQTKT-UHFFFAOYSA-N
XLogP2.75
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.96
LogP ≤ 52.75
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-chlorophenyl)methyl]triazol-4-yl]methyl 4-methylpiperazine-1-carbodithioate?
The IUPAC name of [1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl 4-methylpiperazine-1-carbodithioate (CID 72713761) is [1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl 4-methylpiperazine-1-carbodithioate.
What is the SMILES notation for [1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl 4-methylpiperazine-1-carbodithioate?
The canonical SMILES for [1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl 4-methylpiperazine-1-carbodithioate is CN1CCN(C(=S)SCc2cn(Cc3ccccc3Cl)nn2)CC1.
What is the InChIKey of [1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl 4-methylpiperazine-1-carbodithioate?
The InChIKey is DLYIMXHNKLQTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN5S2/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-chlorophenyl)methyl]triazol-4-yl]methyl 4-methylpiperazine-1-carbodithioate?
[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl 4-methylpiperazine-1-carbodithioate has a molecular weight of 381.96 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl 4-methylpiperazine-1-carbodithioate is sourced from PubChem (CID 72713761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).