5-[2-(2-methoxyphenoxy)ethylsulfanyl]-1-(4-methylphenyl)tetrazole

C17H18N4O2S — CID 2258798

IUPAC5-[2-(2-methoxyphenoxy)ethylsulfanyl]-1-(4-methylphenyl)tetrazole
SMILESCOc1ccccc1OCCSc1nnnn1-c1ccc(C)cc1
InChIInChI=1S/C17H18N4O2S/c1-13-7-9-14(10-8-13)21-17(18-19-20-21)24-12-11-23-16-6-4-3-5-15(16)22-2/h3-10H,11-12H2,1-2H3
InChIKeyRGMWPPZGWQMORH-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.15
Rot. Bonds7

About 5-[2-(2-methoxyphenoxy)ethylsulfanyl]-1-(4-methylphenyl)tetrazole

5-[2-(2-methoxyphenoxy)ethylsulfanyl]-1-(4-methylphenyl)tetrazole (PubChem CID 2258798) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 5-[2-(2-methoxyphenoxy)ethylsulfanyl]-1-(4-methylphenyl)tetrazole.

Molecular Properties

Compound Name5-[2-(2-methoxyphenoxy)ethylsulfanyl]-1-(4-methylphenyl)tetrazole
PubChem CID2258798
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name5-[2-(2-methoxyphenoxy)ethylsulfanyl]-1-(4-methylphenyl)tetrazole
SMILESCOc1ccccc1OCCSc1nnnn1-c1ccc(C)cc1
InChIInChI=1S/C17H18N4O2S/c1-13-7-9-14(10-8-13)21-17(18-19-20-21)24-12-11-23-16-6-4-3-5-15(16)22-2/h3-10H,11-12H2,1-2H3
InChIKeyRGMWPPZGWQMORH-UHFFFAOYSA-N
XLogP3.15
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-methoxyphenoxy)ethylsulfanyl]-1-(4-methylphenyl)tetrazole?
The IUPAC name of 5-[2-(2-methoxyphenoxy)ethylsulfanyl]-1-(4-methylphenyl)tetrazole (CID 2258798) is 5-[2-(2-methoxyphenoxy)ethylsulfanyl]-1-(4-methylphenyl)tetrazole.
What is the SMILES notation for 5-[2-(2-methoxyphenoxy)ethylsulfanyl]-1-(4-methylphenyl)tetrazole?
The canonical SMILES for 5-[2-(2-methoxyphenoxy)ethylsulfanyl]-1-(4-methylphenyl)tetrazole is COc1ccccc1OCCSc1nnnn1-c1ccc(C)cc1.
What is the InChIKey of 5-[2-(2-methoxyphenoxy)ethylsulfanyl]-1-(4-methylphenyl)tetrazole?
The InChIKey is RGMWPPZGWQMORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-13-7-9-14(10-8-13)21-17(18-19-20-21)24-12-11-23-16-6-4-3-5-15(16)22-2/h3-10H,11-12H2,1-2H3.
What are the key properties of 5-[2-(2-methoxyphenoxy)ethylsulfanyl]-1-(4-methylphenyl)tetrazole?
5-[2-(2-methoxyphenoxy)ethylsulfanyl]-1-(4-methylphenyl)tetrazole has a molecular weight of 342.42 g/mol, XLogP of 3.15, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-methoxyphenoxy)ethylsulfanyl]-1-(4-methylphenyl)tetrazole is sourced from PubChem (CID 2258798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).