5-[(4-chlorophenyl)methylsulfanyl]-2-thiophen-2-ylsulfonyl-1,2,4-triazol-3-amine

C13H11ClN4O2S3 — CID 146020283

IUPAC5-[(4-chlorophenyl)methylsulfanyl]-2-thiophen-2-ylsulfonyl-1,2,4-triazol-3-amine
SMILESNc1nc(SCc2ccc(Cl)cc2)nn1S(=O)(=O)c1cccs1
InChIInChI=1S/C13H11ClN4O2S3/c14-10-5-3-9(4-6-10)8-22-13-16-12(15)18(17-13)23(19,20)11-2-1-7-21-11/h1-7H,8H2,(H2,15,16,17)
InChIKeyGZERGLBXEGISAH-UHFFFAOYSA-N
MW386.91 g/mol
LogP3.10
Rot. Bonds5

About 5-[(4-chlorophenyl)methylsulfanyl]-2-thiophen-2-ylsulfonyl-1,2,4-triazol-3-amine

5-[(4-chlorophenyl)methylsulfanyl]-2-thiophen-2-ylsulfonyl-1,2,4-triazol-3-amine (PubChem CID 146020283) has the molecular formula C13H11ClN4O2S3 and a molecular weight of 386.91 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methylsulfanyl]-2-thiophen-2-ylsulfonyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methylsulfanyl]-2-thiophen-2-ylsulfonyl-1,2,4-triazol-3-amine
PubChem CID146020283
Molecular FormulaC13H11ClN4O2S3
Molecular Weight386.91 g/mol
Exact Mass385.97
IUPAC Name5-[(4-chlorophenyl)methylsulfanyl]-2-thiophen-2-ylsulfonyl-1,2,4-triazol-3-amine
SMILESNc1nc(SCc2ccc(Cl)cc2)nn1S(=O)(=O)c1cccs1
InChIInChI=1S/C13H11ClN4O2S3/c14-10-5-3-9(4-6-10)8-22-13-16-12(15)18(17-13)23(19,20)11-2-1-7-21-11/h1-7H,8H2,(H2,15,16,17)
InChIKeyGZERGLBXEGISAH-UHFFFAOYSA-N
XLogP3.10
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.91
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-{5-[(4-chlorobenzyl)sulfanyl]-1H-1,2,4-triazol-3-yl}-4-fluorobenzenesulfonamide
CID 2815550
N-{5-[(4-chlorobenzyl)sulfanyl]-1H-1,2,4-triazol-3-yl}benzenesulfonamide
CID 2815549
3-((4-chlorobenzyl)thio)-1-((2-fluorophenyl)sulfonyl)-5-amino-1H-1,2,4-triazole
CID 146020314
3-((4-chlorobenzyl)thio)-1-((4-flurophenyl)sulfonyl)-5-amino-1H-1,2,4-triazole
CID 146020359
3-(benzylthio)-1-((2-chloro-4-fluorophenyl)sulfonyl)-5-amino-1H-1,2,4-triazole
CID 146020370
N-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]thiophene-2-sulfonamide
CID 2815551
3-((4-chlorobenzyl)thio)-1-(isopropylsulfonyl)-5-amino-1H-1,2,4-triazole
CID 146020286
3-((4-chlorobenzyl)thio)-1-((4-chlorophenyl)sulfonyl)-5-amino-1H-1,2,4-triazole
CID 146020293
3-((4-chlorobenzyl)thio)-1-((4-ethylphenyl)sulfonyl)-5-amino-1H-1,2,4-triazole
CID 146020295
3-((4-chlorobenzyl)thio)-1-(methylsulfonyl)-5-amino-1H-1,2,4-triazole
CID 146020296
4-((5-amino-3-((4-chlorobenzyl)thio)-1H-1,2,4-triazol-1-yl)sulfonyl)benzonitrile
CID 146020325
3-((4-chlorobenzyl)thio)-1-((3-chlorophenyl)sulfonyl)-5-amino-1H-1,2,4-triazole
CID 146020329

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methylsulfanyl]-2-thiophen-2-ylsulfonyl-1,2,4-triazol-3-amine?
The IUPAC name of 5-[(4-chlorophenyl)methylsulfanyl]-2-thiophen-2-ylsulfonyl-1,2,4-triazol-3-amine (CID 146020283) is 5-[(4-chlorophenyl)methylsulfanyl]-2-thiophen-2-ylsulfonyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[(4-chlorophenyl)methylsulfanyl]-2-thiophen-2-ylsulfonyl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[(4-chlorophenyl)methylsulfanyl]-2-thiophen-2-ylsulfonyl-1,2,4-triazol-3-amine is Nc1nc(SCc2ccc(Cl)cc2)nn1S(=O)(=O)c1cccs1.
What is the InChIKey of 5-[(4-chlorophenyl)methylsulfanyl]-2-thiophen-2-ylsulfonyl-1,2,4-triazol-3-amine?
The InChIKey is GZERGLBXEGISAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4O2S3/c14-10-5-3-9(4-6-10)8-22-13-16-12(15)18(17-13)23(19,20)11-2-1-7-21-11/h1-7H,8H2,(H2,15,16,17).
What are the key properties of 5-[(4-chlorophenyl)methylsulfanyl]-2-thiophen-2-ylsulfonyl-1,2,4-triazol-3-amine?
5-[(4-chlorophenyl)methylsulfanyl]-2-thiophen-2-ylsulfonyl-1,2,4-triazol-3-amine has a molecular weight of 386.91 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methylsulfanyl]-2-thiophen-2-ylsulfonyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 146020283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).