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

C16H14ClN3O2S2 — CID 1051128

IUPAC5-benzylsulfanyl-3-(4-chlorophenyl)-1-methylsulfonyl-1,2,4-triazole
SMILESCS(=O)(=O)n1nc(-c2ccc(Cl)cc2)nc1SCc1ccccc1
InChIInChI=1S/C16H14ClN3O2S2/c1-24(21,22)20-16(23-11-12-5-3-2-4-6-12)18-15(19-20)13-7-9-14(17)10-8-13/h2-10H,11H2,1H3
InChIKeyOWIHSWHMZYMEMP-UHFFFAOYSA-N
MW379.89 g/mol
LogP3.70
Rot. Bonds5

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

5-benzylsulfanyl-3-(4-chlorophenyl)-1-methylsulfonyl-1,2,4-triazole (PubChem CID 1051128) has the molecular formula C16H14ClN3O2S2 and a molecular weight of 379.89 g/mol. Its IUPAC name is 5-benzylsulfanyl-3-(4-chlorophenyl)-1-methylsulfonyl-1,2,4-triazole.

Molecular Properties

Compound Name5-benzylsulfanyl-3-(4-chlorophenyl)-1-methylsulfonyl-1,2,4-triazole
PubChem CID1051128
Molecular FormulaC16H14ClN3O2S2
Molecular Weight379.89 g/mol
Exact Mass379.02
IUPAC Name5-benzylsulfanyl-3-(4-chlorophenyl)-1-methylsulfonyl-1,2,4-triazole
SMILESCS(=O)(=O)n1nc(-c2ccc(Cl)cc2)nc1SCc1ccccc1
InChIInChI=1S/C16H14ClN3O2S2/c1-24(21,22)20-16(23-11-12-5-3-2-4-6-12)18-15(19-20)13-7-9-14(17)10-8-13/h2-10H,11H2,1H3
InChIKeyOWIHSWHMZYMEMP-UHFFFAOYSA-N
XLogP3.70
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfanyl-3-(4-chlorophenyl)-1-methylsulfonyl-1,2,4-triazole?
The IUPAC name of 5-benzylsulfanyl-3-(4-chlorophenyl)-1-methylsulfonyl-1,2,4-triazole (CID 1051128) is 5-benzylsulfanyl-3-(4-chlorophenyl)-1-methylsulfonyl-1,2,4-triazole.
What is the SMILES notation for 5-benzylsulfanyl-3-(4-chlorophenyl)-1-methylsulfonyl-1,2,4-triazole?
The canonical SMILES for 5-benzylsulfanyl-3-(4-chlorophenyl)-1-methylsulfonyl-1,2,4-triazole is CS(=O)(=O)n1nc(-c2ccc(Cl)cc2)nc1SCc1ccccc1.
What is the InChIKey of 5-benzylsulfanyl-3-(4-chlorophenyl)-1-methylsulfonyl-1,2,4-triazole?
The InChIKey is OWIHSWHMZYMEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O2S2/c1-24(21,22)20-16(23-11-12-5-3-2-4-6-12)18-15(19-20)13-7-9-14(17)10-8-13/h2-10H,11H2,1H3.
What are the key properties of 5-benzylsulfanyl-3-(4-chlorophenyl)-1-methylsulfonyl-1,2,4-triazole?
5-benzylsulfanyl-3-(4-chlorophenyl)-1-methylsulfonyl-1,2,4-triazole has a molecular weight of 379.89 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfanyl-3-(4-chlorophenyl)-1-methylsulfonyl-1,2,4-triazole is sourced from PubChem (CID 1051128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).