4-(2-methoxyethyl)-3-(4-phenylbutan-2-ylsulfanyl)-1,2,4-triazole

C15H21N3OS — CID 60529869

IUPAC4-(2-methoxyethyl)-3-(4-phenylbutan-2-ylsulfanyl)-1,2,4-triazole
SMILESCOCCn1cnnc1SC(C)CCc1ccccc1
InChIInChI=1S/C15H21N3OS/c1-13(8-9-14-6-4-3-5-7-14)20-15-17-16-12-18(15)10-11-19-2/h3-7,12-13H,8-11H2,1-2H3
InChIKeyZDDGHZYWSIOETJ-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.04
Rot. Bonds8

About 4-(2-methoxyethyl)-3-(4-phenylbutan-2-ylsulfanyl)-1,2,4-triazole

4-(2-methoxyethyl)-3-(4-phenylbutan-2-ylsulfanyl)-1,2,4-triazole (PubChem CID 60529869) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is 4-(2-methoxyethyl)-3-(4-phenylbutan-2-ylsulfanyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-(2-methoxyethyl)-3-(4-phenylbutan-2-ylsulfanyl)-1,2,4-triazole
PubChem CID60529869
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC Name4-(2-methoxyethyl)-3-(4-phenylbutan-2-ylsulfanyl)-1,2,4-triazole
SMILESCOCCn1cnnc1SC(C)CCc1ccccc1
InChIInChI=1S/C15H21N3OS/c1-13(8-9-14-6-4-3-5-7-14)20-15-17-16-12-18(15)10-11-19-2/h3-7,12-13H,8-11H2,1-2H3
InChIKeyZDDGHZYWSIOETJ-UHFFFAOYSA-N
XLogP3.04
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethyl)-3-(4-phenylbutan-2-ylsulfanyl)-1,2,4-triazole?
The IUPAC name of 4-(2-methoxyethyl)-3-(4-phenylbutan-2-ylsulfanyl)-1,2,4-triazole (CID 60529869) is 4-(2-methoxyethyl)-3-(4-phenylbutan-2-ylsulfanyl)-1,2,4-triazole.
What is the SMILES notation for 4-(2-methoxyethyl)-3-(4-phenylbutan-2-ylsulfanyl)-1,2,4-triazole?
The canonical SMILES for 4-(2-methoxyethyl)-3-(4-phenylbutan-2-ylsulfanyl)-1,2,4-triazole is COCCn1cnnc1SC(C)CCc1ccccc1.
What is the InChIKey of 4-(2-methoxyethyl)-3-(4-phenylbutan-2-ylsulfanyl)-1,2,4-triazole?
The InChIKey is ZDDGHZYWSIOETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-13(8-9-14-6-4-3-5-7-14)20-15-17-16-12-18(15)10-11-19-2/h3-7,12-13H,8-11H2,1-2H3.
What are the key properties of 4-(2-methoxyethyl)-3-(4-phenylbutan-2-ylsulfanyl)-1,2,4-triazole?
4-(2-methoxyethyl)-3-(4-phenylbutan-2-ylsulfanyl)-1,2,4-triazole has a molecular weight of 291.42 g/mol, XLogP of 3.04, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethyl)-3-(4-phenylbutan-2-ylsulfanyl)-1,2,4-triazole is sourced from PubChem (CID 60529869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).