[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl piperazine-1-carbodithioate

C16H21N5OS2 — CID 71653121

IUPAC[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl piperazine-1-carbodithioate
SMILESCOc1ccc(Cn2cc(CSC(=S)N3CCNCC3)nn2)cc1
InChIInChI=1S/C16H21N5OS2/c1-22-15-4-2-13(3-5-15)10-21-11-14(18-19-21)12-24-16(23)20-8-6-17-7-9-20/h2-5,11,17H,6-10,12H2,1H3
InChIKeyDNONSJSRJGVOOV-UHFFFAOYSA-N
MW363.51 g/mol
LogP1.76
Rot. Bonds5

About [1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl piperazine-1-carbodithioate

[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl piperazine-1-carbodithioate (PubChem CID 71653121) has the molecular formula C16H21N5OS2 and a molecular weight of 363.51 g/mol. Its IUPAC name is [1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl piperazine-1-carbodithioate.

Molecular Properties

Compound Name[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl piperazine-1-carbodithioate
PubChem CID71653121
Molecular FormulaC16H21N5OS2
Molecular Weight363.51 g/mol
Exact Mass363.12
IUPAC Name[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl piperazine-1-carbodithioate
SMILESCOc1ccc(Cn2cc(CSC(=S)N3CCNCC3)nn2)cc1
InChIInChI=1S/C16H21N5OS2/c1-22-15-4-2-13(3-5-15)10-21-11-14(18-19-21)12-24-16(23)20-8-6-17-7-9-20/h2-5,11,17H,6-10,12H2,1H3
InChIKeyDNONSJSRJGVOOV-UHFFFAOYSA-N
XLogP1.76
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate
CID 72713320
[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl 4-methylpiperazine-1-carbodithioate
CID 72713758
S-[(4-methoxyphenyl)methyl] piperazine-1-carbothioate;hydrochloride
CID 87713842
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl pyrrolidine-1-carbodithioate
CID 78765679
2-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]acetonitrile
CID 171338528
tert-butyl 4-[[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate
CID 72713540
2-(4-methoxyphenyl)ethyl pyrrolidine-1-carbodithioate
CID 78765926
1-[2-[1-[(3-fluoro-4-methoxyphenyl)methyl]triazol-4-yl]ethyl]piperazine
CID 167798270
2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]isoindole-1,3-dione
CID 134941621
[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]-piperazin-1-ylmethanone;hydrochloride
CID 119400241
4-[(2,6-dichlorophenyl)methyl]-2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methylsulfanyl]-5-methyl-1H-pyrimidin-6-one
CID 137205984
[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl pyrrolidine-1-carbodithioate
CID 34967643

Frequently Asked Questions

What is the IUPAC name of [1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl piperazine-1-carbodithioate?
The IUPAC name of [1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl piperazine-1-carbodithioate (CID 71653121) is [1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl piperazine-1-carbodithioate.
What is the SMILES notation for [1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl piperazine-1-carbodithioate?
The canonical SMILES for [1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl piperazine-1-carbodithioate is COc1ccc(Cn2cc(CSC(=S)N3CCNCC3)nn2)cc1.
What is the InChIKey of [1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl piperazine-1-carbodithioate?
The InChIKey is DNONSJSRJGVOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5OS2/c1-22-15-4-2-13(3-5-15)10-21-11-14(18-19-21)12-24-16(23)20-8-6-17-7-9-20/h2-5,11,17H,6-10,12H2,1H3.
What are the key properties of [1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl piperazine-1-carbodithioate?
[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl piperazine-1-carbodithioate has a molecular weight of 363.51 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl piperazine-1-carbodithioate is sourced from PubChem (CID 71653121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).