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

C17H17N3OS — CID 3434085

IUPAC3-(4-ethoxyphenyl)-5-methylsulfanyl-4-phenyl-1,2,4-triazole
SMILESCCOc1ccc(-c2nnc(SC)n2-c2ccccc2)cc1
InChIInChI=1S/C17H17N3OS/c1-3-21-15-11-9-13(10-12-15)16-18-19-17(22-2)20(16)14-7-5-4-6-8-14/h4-12H,3H2,1-2H3
InChIKeyBRLPRJYJAADVLX-UHFFFAOYSA-N
MW311.41 g/mol
LogP4.05
Rot. Bonds5

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

3-(4-ethoxyphenyl)-5-methylsulfanyl-4-phenyl-1,2,4-triazole (PubChem CID 3434085) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-5-methylsulfanyl-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-5-methylsulfanyl-4-phenyl-1,2,4-triazole
PubChem CID3434085
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name3-(4-ethoxyphenyl)-5-methylsulfanyl-4-phenyl-1,2,4-triazole
SMILESCCOc1ccc(-c2nnc(SC)n2-c2ccccc2)cc1
InChIInChI=1S/C17H17N3OS/c1-3-21-15-11-9-13(10-12-15)16-18-19-17(22-2)20(16)14-7-5-4-6-8-14/h4-12H,3H2,1-2H3
InChIKeyBRLPRJYJAADVLX-UHFFFAOYSA-N
XLogP4.05
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-5-methylsulfanyl-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-(4-ethoxyphenyl)-5-methylsulfanyl-4-phenyl-1,2,4-triazole (CID 3434085) is 3-(4-ethoxyphenyl)-5-methylsulfanyl-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-(4-ethoxyphenyl)-5-methylsulfanyl-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-(4-ethoxyphenyl)-5-methylsulfanyl-4-phenyl-1,2,4-triazole is CCOc1ccc(-c2nnc(SC)n2-c2ccccc2)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-5-methylsulfanyl-4-phenyl-1,2,4-triazole?
The InChIKey is BRLPRJYJAADVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-3-21-15-11-9-13(10-12-15)16-18-19-17(22-2)20(16)14-7-5-4-6-8-14/h4-12H,3H2,1-2H3.
What are the key properties of 3-(4-ethoxyphenyl)-5-methylsulfanyl-4-phenyl-1,2,4-triazole?
3-(4-ethoxyphenyl)-5-methylsulfanyl-4-phenyl-1,2,4-triazole has a molecular weight of 311.41 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-5-methylsulfanyl-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 3434085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).