[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl 4-[ethyl(methyl)carbamoyl]piperazine-1-carbodithioate

C19H25ClN6OS2 — CID 71698492

IUPAC[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl 4-[ethyl(methyl)carbamoyl]piperazine-1-carbodithioate
SMILESCCN(C)C(=O)N1CCN(C(=S)SCc2cn(Cc3ccc(Cl)cc3)nn2)CC1
InChIInChI=1S/C19H25ClN6OS2/c1-3-23(2)18(27)24-8-10-25(11-9-24)19(28)29-14-17-13-26(22-21-17)12-15-4-6-16(20)7-5-15/h4-7,13H,3,8-12,14H2,1-2H3
InChIKeyPTNRWKLCOUBCKB-UHFFFAOYSA-N
MW453.04 g/mol
LogP3.19
Rot. Bonds5

About [1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl 4-[ethyl(methyl)carbamoyl]piperazine-1-carbodithioate

[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl 4-[ethyl(methyl)carbamoyl]piperazine-1-carbodithioate (PubChem CID 71698492) has the molecular formula C19H25ClN6OS2 and a molecular weight of 453.04 g/mol. Its IUPAC name is [1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl 4-[ethyl(methyl)carbamoyl]piperazine-1-carbodithioate.

Molecular Properties

Compound Name[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl 4-[ethyl(methyl)carbamoyl]piperazine-1-carbodithioate
PubChem CID71698492
Molecular FormulaC19H25ClN6OS2
Molecular Weight453.04 g/mol
Exact Mass452.12
IUPAC Name[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl 4-[ethyl(methyl)carbamoyl]piperazine-1-carbodithioate
SMILESCCN(C)C(=O)N1CCN(C(=S)SCc2cn(Cc3ccc(Cl)cc3)nn2)CC1
InChIInChI=1S/C19H25ClN6OS2/c1-3-23(2)18(27)24-8-10-25(11-9-24)19(28)29-14-17-13-26(22-21-17)12-15-4-6-16(20)7-5-15/h4-7,13H,3,8-12,14H2,1-2H3
InChIKeyPTNRWKLCOUBCKB-UHFFFAOYSA-N
XLogP3.19
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.04
LogP ≤ 53.19
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-chlorophenyl)methyl]triazol-4-yl]methyl 4-[ethyl(methyl)carbamoyl]piperazine-1-carbodithioate?
The IUPAC name of [1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl 4-[ethyl(methyl)carbamoyl]piperazine-1-carbodithioate (CID 71698492) is [1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl 4-[ethyl(methyl)carbamoyl]piperazine-1-carbodithioate.
What is the SMILES notation for [1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl 4-[ethyl(methyl)carbamoyl]piperazine-1-carbodithioate?
The canonical SMILES for [1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl 4-[ethyl(methyl)carbamoyl]piperazine-1-carbodithioate is CCN(C)C(=O)N1CCN(C(=S)SCc2cn(Cc3ccc(Cl)cc3)nn2)CC1.
What is the InChIKey of [1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl 4-[ethyl(methyl)carbamoyl]piperazine-1-carbodithioate?
The InChIKey is PTNRWKLCOUBCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN6OS2/c1-3-23(2)18(27)24-8-10-25(11-9-24)19(28)29-14-17-13-26(22-21-17)12-15-4-6-16(20)7-5-15/h4-7,13H,3,8-12,14H2,1-2H3.
What are the key properties of [1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl 4-[ethyl(methyl)carbamoyl]piperazine-1-carbodithioate?
[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl 4-[ethyl(methyl)carbamoyl]piperazine-1-carbodithioate has a molecular weight of 453.04 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl 4-[ethyl(methyl)carbamoyl]piperazine-1-carbodithioate is sourced from PubChem (CID 71698492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).