5-benzylsulfanyl-3-(4-methoxyphenyl)-1-methylsulfonyl-1,2,4-triazole

C17H17N3O3S2 — CID 1288384

IUPAC5-benzylsulfanyl-3-(4-methoxyphenyl)-1-methylsulfonyl-1,2,4-triazole
SMILESCOc1ccc(-c2nc(SCc3ccccc3)n(S(C)(=O)=O)n2)cc1
InChIInChI=1S/C17H17N3O3S2/c1-23-15-10-8-14(9-11-15)16-18-17(20(19-16)25(2,21)22)24-12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3
InChIKeySJLWIDANHBOKPL-UHFFFAOYSA-N
MW375.48 g/mol
LogP3.05
Rot. Bonds6

About 5-benzylsulfanyl-3-(4-methoxyphenyl)-1-methylsulfonyl-1,2,4-triazole

5-benzylsulfanyl-3-(4-methoxyphenyl)-1-methylsulfonyl-1,2,4-triazole (PubChem CID 1288384) has the molecular formula C17H17N3O3S2 and a molecular weight of 375.48 g/mol. Its IUPAC name is 5-benzylsulfanyl-3-(4-methoxyphenyl)-1-methylsulfonyl-1,2,4-triazole.

Molecular Properties

Compound Name5-benzylsulfanyl-3-(4-methoxyphenyl)-1-methylsulfonyl-1,2,4-triazole
PubChem CID1288384
Molecular FormulaC17H17N3O3S2
Molecular Weight375.48 g/mol
Exact Mass375.07
IUPAC Name5-benzylsulfanyl-3-(4-methoxyphenyl)-1-methylsulfonyl-1,2,4-triazole
SMILESCOc1ccc(-c2nc(SCc3ccccc3)n(S(C)(=O)=O)n2)cc1
InChIInChI=1S/C17H17N3O3S2/c1-23-15-10-8-14(9-11-15)16-18-17(20(19-16)25(2,21)22)24-12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3
InChIKeySJLWIDANHBOKPL-UHFFFAOYSA-N
XLogP3.05
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfanyl-3-(4-methoxyphenyl)-1-methylsulfonyl-1,2,4-triazole?
The IUPAC name of 5-benzylsulfanyl-3-(4-methoxyphenyl)-1-methylsulfonyl-1,2,4-triazole (CID 1288384) is 5-benzylsulfanyl-3-(4-methoxyphenyl)-1-methylsulfonyl-1,2,4-triazole.
What is the SMILES notation for 5-benzylsulfanyl-3-(4-methoxyphenyl)-1-methylsulfonyl-1,2,4-triazole?
The canonical SMILES for 5-benzylsulfanyl-3-(4-methoxyphenyl)-1-methylsulfonyl-1,2,4-triazole is COc1ccc(-c2nc(SCc3ccccc3)n(S(C)(=O)=O)n2)cc1.
What is the InChIKey of 5-benzylsulfanyl-3-(4-methoxyphenyl)-1-methylsulfonyl-1,2,4-triazole?
The InChIKey is SJLWIDANHBOKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S2/c1-23-15-10-8-14(9-11-15)16-18-17(20(19-16)25(2,21)22)24-12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3.
What are the key properties of 5-benzylsulfanyl-3-(4-methoxyphenyl)-1-methylsulfonyl-1,2,4-triazole?
5-benzylsulfanyl-3-(4-methoxyphenyl)-1-methylsulfonyl-1,2,4-triazole has a molecular weight of 375.48 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfanyl-3-(4-methoxyphenyl)-1-methylsulfonyl-1,2,4-triazole is sourced from PubChem (CID 1288384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).