5-(4-ethylphenyl)-3-(2-methyl-3-methylsulfonylpropyl)sulfanyl-1H-1,2,4-triazole

C15H21N3O2S2 — CID 84586880

IUPAC5-(4-ethylphenyl)-3-(2-methyl-3-methylsulfonylpropyl)sulfanyl-1H-1,2,4-triazole
SMILESCCc1ccc(-c2nc(SCC(C)CS(C)(=O)=O)n[nH]2)cc1
InChIInChI=1S/C15H21N3O2S2/c1-4-12-5-7-13(8-6-12)14-16-15(18-17-14)21-9-11(2)10-22(3,19)20/h5-8,11H,4,9-10H2,1-3H3,(H,16,17,18)
InChIKeyRWYMGQVGIZQKJD-UHFFFAOYSA-N
MW339.49 g/mol
LogP2.81
Rot. Bonds7

About 5-(4-ethylphenyl)-3-(2-methyl-3-methylsulfonylpropyl)sulfanyl-1H-1,2,4-triazole

5-(4-ethylphenyl)-3-(2-methyl-3-methylsulfonylpropyl)sulfanyl-1H-1,2,4-triazole (PubChem CID 84586880) has the molecular formula C15H21N3O2S2 and a molecular weight of 339.49 g/mol. Its IUPAC name is 5-(4-ethylphenyl)-3-(2-methyl-3-methylsulfonylpropyl)sulfanyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(4-ethylphenyl)-3-(2-methyl-3-methylsulfonylpropyl)sulfanyl-1H-1,2,4-triazole
PubChem CID84586880
Molecular FormulaC15H21N3O2S2
Molecular Weight339.49 g/mol
Exact Mass339.11
IUPAC Name5-(4-ethylphenyl)-3-(2-methyl-3-methylsulfonylpropyl)sulfanyl-1H-1,2,4-triazole
SMILESCCc1ccc(-c2nc(SCC(C)CS(C)(=O)=O)n[nH]2)cc1
InChIInChI=1S/C15H21N3O2S2/c1-4-12-5-7-13(8-6-12)14-16-15(18-17-14)21-9-11(2)10-22(3,19)20/h5-8,11H,4,9-10H2,1-3H3,(H,16,17,18)
InChIKeyRWYMGQVGIZQKJD-UHFFFAOYSA-N
XLogP2.81
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.49
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-propan-2-yl-1,3-oxazole
CID 56805584
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2668149
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pentan-3-one
CID 47288069
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-propylphenyl)ethanone
CID 7914299
N-[(1R)-1-(4-ethylphenyl)ethyl]-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7722874
N-(4-tert-butylphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7914417
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(furan-2-yl)ethyl]acetamide
CID 8885286
N-[(1R)-1-(2-chlorophenyl)ethyl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7538569
2-[ethyl-[2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-propan-2-ylacetamide
CID 17445468
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 7537941
N-(4-ethylphenyl)-2-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 22579674
N-[(1S)-1-(1-adamantyl)ethyl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7914334

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethylphenyl)-3-(2-methyl-3-methylsulfonylpropyl)sulfanyl-1H-1,2,4-triazole?
The IUPAC name of 5-(4-ethylphenyl)-3-(2-methyl-3-methylsulfonylpropyl)sulfanyl-1H-1,2,4-triazole (CID 84586880) is 5-(4-ethylphenyl)-3-(2-methyl-3-methylsulfonylpropyl)sulfanyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-(4-ethylphenyl)-3-(2-methyl-3-methylsulfonylpropyl)sulfanyl-1H-1,2,4-triazole?
The canonical SMILES for 5-(4-ethylphenyl)-3-(2-methyl-3-methylsulfonylpropyl)sulfanyl-1H-1,2,4-triazole is CCc1ccc(-c2nc(SCC(C)CS(C)(=O)=O)n[nH]2)cc1.
What is the InChIKey of 5-(4-ethylphenyl)-3-(2-methyl-3-methylsulfonylpropyl)sulfanyl-1H-1,2,4-triazole?
The InChIKey is RWYMGQVGIZQKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S2/c1-4-12-5-7-13(8-6-12)14-16-15(18-17-14)21-9-11(2)10-22(3,19)20/h5-8,11H,4,9-10H2,1-3H3,(H,16,17,18).
What are the key properties of 5-(4-ethylphenyl)-3-(2-methyl-3-methylsulfonylpropyl)sulfanyl-1H-1,2,4-triazole?
5-(4-ethylphenyl)-3-(2-methyl-3-methylsulfonylpropyl)sulfanyl-1H-1,2,4-triazole has a molecular weight of 339.49 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethylphenyl)-3-(2-methyl-3-methylsulfonylpropyl)sulfanyl-1H-1,2,4-triazole is sourced from PubChem (CID 84586880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).