1-(benzenesulfonyl)-3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole

C16H15N3O3S2 — CID 2200936

IUPAC1-(benzenesulfonyl)-3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole
SMILESCOc1ccc(-c2nc(SC)n(S(=O)(=O)c3ccccc3)n2)cc1
InChIInChI=1S/C16H15N3O3S2/c1-22-13-10-8-12(9-11-13)15-17-16(23-2)19(18-15)24(20,21)14-6-4-3-5-7-14/h3-11H,1-2H3
InChIKeyYBRGSFBFGNUDDE-UHFFFAOYSA-N
MW361.45 g/mol
LogP2.91
Rot. Bonds5

About 1-(benzenesulfonyl)-3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole

1-(benzenesulfonyl)-3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole (PubChem CID 2200936) has the molecular formula C16H15N3O3S2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole
PubChem CID2200936
Molecular FormulaC16H15N3O3S2
Molecular Weight361.45 g/mol
Exact Mass361.06
IUPAC Name1-(benzenesulfonyl)-3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole
SMILESCOc1ccc(-c2nc(SC)n(S(=O)(=O)c3ccccc3)n2)cc1
InChIInChI=1S/C16H15N3O3S2/c1-22-13-10-8-12(9-11-13)15-17-16(23-2)19(18-15)24(20,21)14-6-4-3-5-7-14/h3-11H,1-2H3
InChIKeyYBRGSFBFGNUDDE-UHFFFAOYSA-N
XLogP2.91
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole?
The IUPAC name of 1-(benzenesulfonyl)-3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole (CID 2200936) is 1-(benzenesulfonyl)-3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 1-(benzenesulfonyl)-3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole?
The canonical SMILES for 1-(benzenesulfonyl)-3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole is COc1ccc(-c2nc(SC)n(S(=O)(=O)c3ccccc3)n2)cc1.
What is the InChIKey of 1-(benzenesulfonyl)-3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole?
The InChIKey is YBRGSFBFGNUDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S2/c1-22-13-10-8-12(9-11-13)15-17-16(23-2)19(18-15)24(20,21)14-6-4-3-5-7-14/h3-11H,1-2H3.
What are the key properties of 1-(benzenesulfonyl)-3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole?
1-(benzenesulfonyl)-3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole has a molecular weight of 361.45 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 2200936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).