3-(2-methylsulfonylethylsulfanyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole

C15H15N3O2S3 — CID 78767514

IUPAC3-(2-methylsulfonylethylsulfanyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
SMILESCS(=O)(=O)CCSc1nnc(-c2cccs2)n1-c1ccccc1
InChIInChI=1S/C15H15N3O2S3/c1-23(19,20)11-10-22-15-17-16-14(13-8-5-9-21-13)18(15)12-6-3-2-4-7-12/h2-9H,10-11H2,1H3
InChIKeyDNWZPOZCLARBPM-UHFFFAOYSA-N
MW365.50 g/mol
LogP3.13
Rot. Bonds6

About 3-(2-methylsulfonylethylsulfanyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole

3-(2-methylsulfonylethylsulfanyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole (PubChem CID 78767514) has the molecular formula C15H15N3O2S3 and a molecular weight of 365.50 g/mol. Its IUPAC name is 3-(2-methylsulfonylethylsulfanyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-methylsulfonylethylsulfanyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
PubChem CID78767514
Molecular FormulaC15H15N3O2S3
Molecular Weight365.50 g/mol
Exact Mass365.03
IUPAC Name3-(2-methylsulfonylethylsulfanyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
SMILESCS(=O)(=O)CCSc1nnc(-c2cccs2)n1-c1ccccc1
InChIInChI=1S/C15H15N3O2S3/c1-23(19,20)11-10-22-15-17-16-14(13-8-5-9-21-13)18(15)12-6-3-2-4-7-12/h2-9H,10-11H2,1H3
InChIKeyDNWZPOZCLARBPM-UHFFFAOYSA-N
XLogP3.13
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 856918
4-methyl-3-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-thiazol-2-one
CID 4798813
3-(2-methylfuran-3-yl)-5-(2-methylsulfonylethylsulfanyl)-4-phenyl-1,2,4-triazole
CID 51142941
3-[(4-methylphenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 7207023
4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylbutan-1-one
CID 7846546
methyl 3-oxo-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanoate
CID 2348696
propan-2-yl 2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 7846554
3-[(4-methylsulfanylphenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 7846595
N-(1-phenylethyl)-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 42741437
4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-propan-2-yl-1,3-thiazole
CID 38869054
N-[2-(dimethylamino)ethyl]-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 42741460
1-(4-methoxyphenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1336425

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylsulfonylethylsulfanyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole?
The IUPAC name of 3-(2-methylsulfonylethylsulfanyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole (CID 78767514) is 3-(2-methylsulfonylethylsulfanyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-(2-methylsulfonylethylsulfanyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole?
The canonical SMILES for 3-(2-methylsulfonylethylsulfanyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole is CS(=O)(=O)CCSc1nnc(-c2cccs2)n1-c1ccccc1.
What is the InChIKey of 3-(2-methylsulfonylethylsulfanyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole?
The InChIKey is DNWZPOZCLARBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S3/c1-23(19,20)11-10-22-15-17-16-14(13-8-5-9-21-13)18(15)12-6-3-2-4-7-12/h2-9H,10-11H2,1H3.
What are the key properties of 3-(2-methylsulfonylethylsulfanyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole?
3-(2-methylsulfonylethylsulfanyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole has a molecular weight of 365.50 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylsulfonylethylsulfanyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole is sourced from PubChem (CID 78767514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).