2-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione

C17H17Cl2N5O2S3 — CID 27076012

IUPAC2-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
SMILESO=S(=O)(c1cccc(Cl)c1Cl)N1CCN(Cn2[nH]c(-c3cccs3)nc2=S)CC1
InChIInChI=1S/C17H17Cl2N5O2S3/c18-12-3-1-5-14(15(12)19)29(25,26)23-8-6-22(7-9-23)11-24-17(27)20-16(21-24)13-4-2-10-28-13/h1-5,10H,6-9,11H2,(H,20,21,27)
InChIKeyNGWMESUHWIYNJM-UHFFFAOYSA-N
MW490.46 g/mol
LogP3.94
Rot. Bonds5

About 2-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione

2-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione (PubChem CID 27076012) has the molecular formula C17H17Cl2N5O2S3 and a molecular weight of 490.46 g/mol. Its IUPAC name is 2-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
PubChem CID27076012
Molecular FormulaC17H17Cl2N5O2S3
Molecular Weight490.46 g/mol
Exact Mass488.99
IUPAC Name2-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
SMILESO=S(=O)(c1cccc(Cl)c1Cl)N1CCN(Cn2[nH]c(-c3cccs3)nc2=S)CC1
InChIInChI=1S/C17H17Cl2N5O2S3/c18-12-3-1-5-14(15(12)19)29(25,26)23-8-6-22(7-9-23)11-24-17(27)20-16(21-24)13-4-2-10-28-13/h1-5,10H,6-9,11H2,(H,20,21,27)
InChIKeyNGWMESUHWIYNJM-UHFFFAOYSA-N
XLogP3.94
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.46
LogP ≤ 53.94
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

2-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
CID 9325351
N-tert-butyl-2-[4-[(3-sulfanylidene-5-thiophen-2-yl-1H-1,2,4-triazol-2-yl)methyl]piperazin-1-yl]acetamide
CID 9245127
2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
CID 92510205
4-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-thiophen-2-yl-1,3-thiazole
CID 46563115
2-[[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
CID 9321339
1-benzyl-4-(2,3-dichlorophenyl)sulfonylpiperazine;hydrochloride
CID 2729556
methyl (2S,4S)-4-hydroxy-1-[(3-sulfanylidene-5-thiophen-2-yl-1H-1,2,4-triazol-2-yl)methyl]pyrrolidine-2-carboxylate
CID 9237709
N-(2,3-dichlorophenyl)-2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 27186727
5-thiophen-2-yl-2-[[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-1H-1,2,4-triazole-3-thione
CID 51568408
[4-[(3-sulfanylidene-5-thiophen-2-yl-1H-1,2,4-triazol-2-yl)methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
CID 9331101
N-[2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]ethyl]acetamide
CID 8754411
1-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 26872241

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione (CID 27076012) is 2-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione is O=S(=O)(c1cccc(Cl)c1Cl)N1CCN(Cn2[nH]c(-c3cccs3)nc2=S)CC1.
What is the InChIKey of 2-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione?
The InChIKey is NGWMESUHWIYNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N5O2S3/c18-12-3-1-5-14(15(12)19)29(25,26)23-8-6-22(7-9-23)11-24-17(27)20-16(21-24)13-4-2-10-28-13/h1-5,10H,6-9,11H2,(H,20,21,27).
What are the key properties of 2-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione?
2-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione has a molecular weight of 490.46 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 27076012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).