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

C18H19N3OS — CID 2111895

IUPAC3-(2-methoxyphenyl)-5-methylsulfanyl-4-(2-phenylethyl)-1,2,4-triazole
SMILESCOc1ccccc1-c1nnc(SC)n1CCc1ccccc1
InChIInChI=1S/C18H19N3OS/c1-22-16-11-7-6-10-15(16)17-19-20-18(23-2)21(17)13-12-14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3
InChIKeyOFJZEQQSVLYGOM-UHFFFAOYSA-N
MW325.44 g/mol
LogP3.92
Rot. Bonds6

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

3-(2-methoxyphenyl)-5-methylsulfanyl-4-(2-phenylethyl)-1,2,4-triazole (PubChem CID 2111895) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-5-methylsulfanyl-4-(2-phenylethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-5-methylsulfanyl-4-(2-phenylethyl)-1,2,4-triazole
PubChem CID2111895
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC Name3-(2-methoxyphenyl)-5-methylsulfanyl-4-(2-phenylethyl)-1,2,4-triazole
SMILESCOc1ccccc1-c1nnc(SC)n1CCc1ccccc1
InChIInChI=1S/C18H19N3OS/c1-22-16-11-7-6-10-15(16)17-19-20-18(23-2)21(17)13-12-14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3
InChIKeyOFJZEQQSVLYGOM-UHFFFAOYSA-N
XLogP3.92
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-5-methylsulfanyl-4-(2-phenylethyl)-1,2,4-triazole?
The IUPAC name of 3-(2-methoxyphenyl)-5-methylsulfanyl-4-(2-phenylethyl)-1,2,4-triazole (CID 2111895) is 3-(2-methoxyphenyl)-5-methylsulfanyl-4-(2-phenylethyl)-1,2,4-triazole.
What is the SMILES notation for 3-(2-methoxyphenyl)-5-methylsulfanyl-4-(2-phenylethyl)-1,2,4-triazole?
The canonical SMILES for 3-(2-methoxyphenyl)-5-methylsulfanyl-4-(2-phenylethyl)-1,2,4-triazole is COc1ccccc1-c1nnc(SC)n1CCc1ccccc1.
What is the InChIKey of 3-(2-methoxyphenyl)-5-methylsulfanyl-4-(2-phenylethyl)-1,2,4-triazole?
The InChIKey is OFJZEQQSVLYGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3OS/c1-22-16-11-7-6-10-15(16)17-19-20-18(23-2)21(17)13-12-14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3.
What are the key properties of 3-(2-methoxyphenyl)-5-methylsulfanyl-4-(2-phenylethyl)-1,2,4-triazole?
3-(2-methoxyphenyl)-5-methylsulfanyl-4-(2-phenylethyl)-1,2,4-triazole has a molecular weight of 325.44 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-5-methylsulfanyl-4-(2-phenylethyl)-1,2,4-triazole is sourced from PubChem (CID 2111895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).