2-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione

C23H28ClN5O2S — CID 17473721

IUPAC2-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione
SMILESCOc1ccccc1-c1nn(CN2CCN(CCOc3ccc(Cl)cc3)CC2)c(=S)n1C
InChIInChI=1S/C23H28ClN5O2S/c1-26-22(20-5-3-4-6-21(20)30-2)25-29(23(26)32)17-28-13-11-27(12-14-28)15-16-31-19-9-7-18(24)8-10-19/h3-10H,11-17H2,1-2H3
InChIKeyLQFBRWHYYDAJSJ-UHFFFAOYSA-N
MW474.03 g/mol
LogP3.93
Rot. Bonds8

About 2-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione

2-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione (PubChem CID 17473721) has the molecular formula C23H28ClN5O2S and a molecular weight of 474.03 g/mol. Its IUPAC name is 2-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione
PubChem CID17473721
Molecular FormulaC23H28ClN5O2S
Molecular Weight474.03 g/mol
Exact Mass473.17
IUPAC Name2-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione
SMILESCOc1ccccc1-c1nn(CN2CCN(CCOc3ccc(Cl)cc3)CC2)c(=S)n1C
InChIInChI=1S/C23H28ClN5O2S/c1-26-22(20-5-3-4-6-21(20)30-2)25-29(23(26)32)17-28-13-11-27(12-14-28)15-16-31-19-9-7-18(24)8-10-19/h3-10H,11-17H2,1-2H3
InChIKeyLQFBRWHYYDAJSJ-UHFFFAOYSA-N
XLogP3.93
TPSA47.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.03
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole-3-thione
CID 78820098
5-(2-methoxyphenyl)-4-methyl-2-[[methyl(2-phenoxyethyl)amino]methyl]-1,2,4-triazole-3-thione
CID 18081610
5-(4-chlorophenyl)-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 55859948
5-(4-chlorophenyl)-2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methyl-1,2,4-triazole-3-thione
CID 27077308
5-(2-fluorophenyl)-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 55861362
2-[(4-benzylpiperazin-1-yl)methyl]-5-(2-chlorophenyl)-4-methyl-1,2,4-triazole-3-thione
CID 30743447
5-(2-chlorophenyl)-4-methyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 55352019
3-[2-(4-chlorophenoxy)ethylsulfanyl]-4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazole
CID 4579115
5-(2-fluorophenyl)-4-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 35946899
1-[2-(4-chlorophenoxy)ethyl]-4-[2-(3,4-dimethoxyphenyl)ethenyl]piperazine
CID 174661941
methyl (2S,4R)-4-hydroxy-1-[[3-(2-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]pyrrolidine-2-carboxylate
CID 11938157
1-[2-(4-chlorophenoxy)ethyl]-4-[2-(3,4-dimethoxyphenyl)ethenyl]piperazine;dihydrochloride
CID 174662009

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione (CID 17473721) is 2-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione is COc1ccccc1-c1nn(CN2CCN(CCOc3ccc(Cl)cc3)CC2)c(=S)n1C.
What is the InChIKey of 2-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione?
The InChIKey is LQFBRWHYYDAJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5O2S/c1-26-22(20-5-3-4-6-21(20)30-2)25-29(23(26)32)17-28-13-11-27(12-14-28)15-16-31-19-9-7-18(24)8-10-19/h3-10H,11-17H2,1-2H3.
What are the key properties of 2-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione?
2-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione has a molecular weight of 474.03 g/mol, XLogP of 3.93, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 17473721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).