2-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-4-ethyl-1,2,4-triazole-3-thione

C13H18ClN5O2S3 — CID 9244184

IUPAC2-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-4-ethyl-1,2,4-triazole-3-thione
SMILESCCn1cnn(CN2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)c1=S
InChIInChI=1S/C13H18ClN5O2S3/c1-2-17-9-15-19(13(17)22)10-16-5-7-18(8-6-16)24(20,21)12-4-3-11(14)23-12/h3-4,9H,2,5-8,10H2,1H3
InChIKeyBUBPLCYOTCSYDU-UHFFFAOYSA-N
MW407.97 g/mol
LogP2.11
Rot. Bonds5

About 2-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-4-ethyl-1,2,4-triazole-3-thione

2-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-4-ethyl-1,2,4-triazole-3-thione (PubChem CID 9244184) has the molecular formula C13H18ClN5O2S3 and a molecular weight of 407.97 g/mol. Its IUPAC name is 2-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-4-ethyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-4-ethyl-1,2,4-triazole-3-thione
PubChem CID9244184
Molecular FormulaC13H18ClN5O2S3
Molecular Weight407.97 g/mol
Exact Mass407.03
IUPAC Name2-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-4-ethyl-1,2,4-triazole-3-thione
SMILESCCn1cnn(CN2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)c1=S
InChIInChI=1S/C13H18ClN5O2S3/c1-2-17-9-15-19(13(17)22)10-16-5-7-18(8-6-16)24(20,21)12-4-3-11(14)23-12/h3-4,9H,2,5-8,10H2,1H3
InChIKeyBUBPLCYOTCSYDU-UHFFFAOYSA-N
XLogP2.11
TPSA63.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.97
LogP ≤ 52.11
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

4-ethyl-2-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 9234946
2-[[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]methyl]-4-ethyl-1,2,4-triazole-3-thione
CID 9243841
2-[[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-4-cyclopropyl-1,2,4-triazole-3-thione
CID 30798027
(5S)-3-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-5-propylimidazolidine-2,4-dione
CID 9244177
2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]butanenitrile
CID 63340783
1-(5-chlorothiophen-2-yl)sulfonylazepane
CID 775842
2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]pentanenitrile
CID 63340834
5-chloro-4-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]thiadiazole
CID 46562847
1-(5-chlorothiophen-2-yl)sulfonyl-4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine
CID 19684944
1-tert-butyl-4-(5-chlorothiophen-2-yl)sulfonylpiperazine
CID 113074876
1-(5-chlorothiophen-2-yl)sulfonyl-4-(4-ethylphenyl)piperazine
CID 113075957
4-[3-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]propyl]morpholine
CID 60575695

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-4-ethyl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-4-ethyl-1,2,4-triazole-3-thione (CID 9244184) is 2-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-4-ethyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-4-ethyl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-4-ethyl-1,2,4-triazole-3-thione is CCn1cnn(CN2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)c1=S.
What is the InChIKey of 2-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-4-ethyl-1,2,4-triazole-3-thione?
The InChIKey is BUBPLCYOTCSYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN5O2S3/c1-2-17-9-15-19(13(17)22)10-16-5-7-18(8-6-16)24(20,21)12-4-3-11(14)23-12/h3-4,9H,2,5-8,10H2,1H3.
What are the key properties of 2-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-4-ethyl-1,2,4-triazole-3-thione?
2-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-4-ethyl-1,2,4-triazole-3-thione has a molecular weight of 407.97 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-4-ethyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 9244184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).