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

C12H15N3O3S2 — CID 828741

IUPAC1-ethylsulfonyl-3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole
SMILESCCS(=O)(=O)n1nc(-c2ccc(OC)cc2)nc1SC
InChIInChI=1S/C12H15N3O3S2/c1-4-20(16,17)15-12(19-3)13-11(14-15)9-5-7-10(18-2)8-6-9/h5-8H,4H2,1-3H3
InChIKeyGOTQDDBTPPOLFG-UHFFFAOYSA-N
MW313.40 g/mol
LogP1.87
Rot. Bonds5

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

1-ethylsulfonyl-3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole (PubChem CID 828741) has the molecular formula C12H15N3O3S2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 1-ethylsulfonyl-3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name1-ethylsulfonyl-3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole
PubChem CID828741
Molecular FormulaC12H15N3O3S2
Molecular Weight313.40 g/mol
Exact Mass313.06
IUPAC Name1-ethylsulfonyl-3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole
SMILESCCS(=O)(=O)n1nc(-c2ccc(OC)cc2)nc1SC
InChIInChI=1S/C12H15N3O3S2/c1-4-20(16,17)15-12(19-3)13-11(14-15)9-5-7-10(18-2)8-6-9/h5-8H,4H2,1-3H3
InChIKeyGOTQDDBTPPOLFG-UHFFFAOYSA-N
XLogP1.87
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3,6-bis(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662872
3-(4-ethoxyphenyl)-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662996
6-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662468
5-(benzylthio)-3-(4-methoxyphenyl)-1-(methylsulfonyl)-1H-1,2,4-triazole
CID 1288384
4H-1,2,4-Triazole, 3-(4-methoxyphenyl)-4-methyl-5-(methylthio)-
CID 647629
3-(4-Methoxyphenyl)-4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole
CID 3228108
3-(2-methoxyphenyl)-6-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 663262
1-(ethylsulfonyl)-3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-amine
CID 828746
Methyl 2-[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-YL]phenyl ether
CID 1435196
6-(3-methoxyphenyl)-3-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 4558271
Ethyl 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 647162
3-(benzylsulfanyl)-5-(4-methoxyphenyl)-4H-1,2,4-triazol-4-amine
CID 662589

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole?
The IUPAC name of 1-ethylsulfonyl-3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole (CID 828741) is 1-ethylsulfonyl-3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 1-ethylsulfonyl-3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole?
The canonical SMILES for 1-ethylsulfonyl-3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole is CCS(=O)(=O)n1nc(-c2ccc(OC)cc2)nc1SC.
What is the InChIKey of 1-ethylsulfonyl-3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole?
The InChIKey is GOTQDDBTPPOLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S2/c1-4-20(16,17)15-12(19-3)13-11(14-15)9-5-7-10(18-2)8-6-9/h5-8H,4H2,1-3H3.
What are the key properties of 1-ethylsulfonyl-3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole?
1-ethylsulfonyl-3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole has a molecular weight of 313.40 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 828741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).