5-benzylsulfanyl-1-ethylsulfonyl-3-phenyl-1,2,4-triazole

C17H17N3O2S2 — CID 1288104

IUPAC5-benzylsulfanyl-1-ethylsulfonyl-3-phenyl-1,2,4-triazole
SMILESCCS(=O)(=O)n1nc(-c2ccccc2)nc1SCc1ccccc1
InChIInChI=1S/C17H17N3O2S2/c1-2-24(21,22)20-17(23-13-14-9-5-3-6-10-14)18-16(19-20)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3
InChIKeyHWWQAJRAQKTWEP-UHFFFAOYSA-N
MW359.48 g/mol
LogP3.44
Rot. Bonds6

About 5-benzylsulfanyl-1-ethylsulfonyl-3-phenyl-1,2,4-triazole

5-benzylsulfanyl-1-ethylsulfonyl-3-phenyl-1,2,4-triazole (PubChem CID 1288104) has the molecular formula C17H17N3O2S2 and a molecular weight of 359.48 g/mol. Its IUPAC name is 5-benzylsulfanyl-1-ethylsulfonyl-3-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name5-benzylsulfanyl-1-ethylsulfonyl-3-phenyl-1,2,4-triazole
PubChem CID1288104
Molecular FormulaC17H17N3O2S2
Molecular Weight359.48 g/mol
Exact Mass359.08
IUPAC Name5-benzylsulfanyl-1-ethylsulfonyl-3-phenyl-1,2,4-triazole
SMILESCCS(=O)(=O)n1nc(-c2ccccc2)nc1SCc1ccccc1
InChIInChI=1S/C17H17N3O2S2/c1-2-24(21,22)20-17(23-13-14-9-5-3-6-10-14)18-16(19-20)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3
InChIKeyHWWQAJRAQKTWEP-UHFFFAOYSA-N
XLogP3.44
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfanyl-1-ethylsulfonyl-3-phenyl-1,2,4-triazole?
The IUPAC name of 5-benzylsulfanyl-1-ethylsulfonyl-3-phenyl-1,2,4-triazole (CID 1288104) is 5-benzylsulfanyl-1-ethylsulfonyl-3-phenyl-1,2,4-triazole.
What is the SMILES notation for 5-benzylsulfanyl-1-ethylsulfonyl-3-phenyl-1,2,4-triazole?
The canonical SMILES for 5-benzylsulfanyl-1-ethylsulfonyl-3-phenyl-1,2,4-triazole is CCS(=O)(=O)n1nc(-c2ccccc2)nc1SCc1ccccc1.
What is the InChIKey of 5-benzylsulfanyl-1-ethylsulfonyl-3-phenyl-1,2,4-triazole?
The InChIKey is HWWQAJRAQKTWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S2/c1-2-24(21,22)20-17(23-13-14-9-5-3-6-10-14)18-16(19-20)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3.
What are the key properties of 5-benzylsulfanyl-1-ethylsulfonyl-3-phenyl-1,2,4-triazole?
5-benzylsulfanyl-1-ethylsulfonyl-3-phenyl-1,2,4-triazole has a molecular weight of 359.48 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfanyl-1-ethylsulfonyl-3-phenyl-1,2,4-triazole is sourced from PubChem (CID 1288104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).