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

C15H13N3O2S2 — CID 828572

IUPAC1-(benzenesulfonyl)-5-methylsulfanyl-3-phenyl-1,2,4-triazole
SMILESCSc1nc(-c2ccccc2)nn1S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H13N3O2S2/c1-21-15-16-14(12-8-4-2-5-9-12)17-18(15)22(19,20)13-10-6-3-7-11-13/h2-11H,1H3
InChIKeyACNOEGARIKTDEK-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.90
Rot. Bonds4

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

1-(benzenesulfonyl)-5-methylsulfanyl-3-phenyl-1,2,4-triazole (PubChem CID 828572) has the molecular formula C15H13N3O2S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-methylsulfanyl-3-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-methylsulfanyl-3-phenyl-1,2,4-triazole
PubChem CID828572
Molecular FormulaC15H13N3O2S2
Molecular Weight331.42 g/mol
Exact Mass331.04
IUPAC Name1-(benzenesulfonyl)-5-methylsulfanyl-3-phenyl-1,2,4-triazole
SMILESCSc1nc(-c2ccccc2)nn1S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H13N3O2S2/c1-21-15-16-14(12-8-4-2-5-9-12)17-18(15)22(19,20)13-10-6-3-7-11-13/h2-11H,1H3
InChIKeyACNOEGARIKTDEK-UHFFFAOYSA-N
XLogP2.90
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-Methyl-3-methylsulfonyl-5-phenyl-4H-1,2,4-triazole
CID 164013
3-(4-chlorophenyl)-1-(ethylsulfonyl)-5-(methylthio)-1H-1,2,4-triazole
CID 828742
5-(benzylthio)-3-(4-chlorophenyl)-1-(methylsulfonyl)-1H-1,2,4-triazole
CID 1051128
4H-1,2,4-Triazole, 3-(ethylsulfonyl)-4-methyl-5-phenyl-
CID 3087994
4H-1,2,4-Triazole, 3-(2-fluorophenyl)-4-methyl-5-(methylsulfonyl)-
CID 3087996
3-(Ethanesulfinyl)-4-methyl-5-phenyl-4H-1,2,4-triazole
CID 3087997
4H-1,2,4-Triazole, 4-methyl-3-(methylsulfinyl)-5-phenyl-
CID 3088005
4-Methyl-3-methylsulfanyl-5-[4-(pyrrolidine-1-sulfonyl)-phenyl]-4H-[1,2,4]triazole
CID 649221
2-Ethylsulfonyl-5-phenyl-1,2,4-triazol-3-amine
CID 653199
3-Ethylsulfanyl-4-methyl-5-[4-(pyrrolidine-1-sulfonyl)-phenyl]-4H-[1,2,4]triazole
CID 654172
3-(4-methylphenyl)-1-(methylsulfonyl)-1H-1,2,4-triazol-5-ylamine
CID 828555
benzyl 3-(4-chlorophenyl)-1-(ethylsulfonyl)-1H-1,2,4-triazol-5-yl sulfide
CID 1051135

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-methylsulfanyl-3-phenyl-1,2,4-triazole?
The IUPAC name of 1-(benzenesulfonyl)-5-methylsulfanyl-3-phenyl-1,2,4-triazole (CID 828572) is 1-(benzenesulfonyl)-5-methylsulfanyl-3-phenyl-1,2,4-triazole.
What is the SMILES notation for 1-(benzenesulfonyl)-5-methylsulfanyl-3-phenyl-1,2,4-triazole?
The canonical SMILES for 1-(benzenesulfonyl)-5-methylsulfanyl-3-phenyl-1,2,4-triazole is CSc1nc(-c2ccccc2)nn1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-5-methylsulfanyl-3-phenyl-1,2,4-triazole?
The InChIKey is ACNOEGARIKTDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S2/c1-21-15-16-14(12-8-4-2-5-9-12)17-18(15)22(19,20)13-10-6-3-7-11-13/h2-11H,1H3.
What are the key properties of 1-(benzenesulfonyl)-5-methylsulfanyl-3-phenyl-1,2,4-triazole?
1-(benzenesulfonyl)-5-methylsulfanyl-3-phenyl-1,2,4-triazole has a molecular weight of 331.42 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-methylsulfanyl-3-phenyl-1,2,4-triazole is sourced from PubChem (CID 828572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).