5-[2-(3-fluorophenoxy)ethylsulfanyl]-1-(4-methoxyphenyl)tetrazole

C16H15FN4O2S — CID 39530113

IUPAC5-[2-(3-fluorophenoxy)ethylsulfanyl]-1-(4-methoxyphenyl)tetrazole
SMILESCOc1ccc(-n2nnnc2SCCOc2cccc(F)c2)cc1
InChIInChI=1S/C16H15FN4O2S/c1-22-14-7-5-13(6-8-14)21-16(18-19-20-21)24-10-9-23-15-4-2-3-12(17)11-15/h2-8,11H,9-10H2,1H3
InChIKeyCGHSBSKRIDGRIT-UHFFFAOYSA-N
MW346.39 g/mol
LogP2.98
Rot. Bonds7

About 5-[2-(3-fluorophenoxy)ethylsulfanyl]-1-(4-methoxyphenyl)tetrazole

5-[2-(3-fluorophenoxy)ethylsulfanyl]-1-(4-methoxyphenyl)tetrazole (PubChem CID 39530113) has the molecular formula C16H15FN4O2S and a molecular weight of 346.39 g/mol. Its IUPAC name is 5-[2-(3-fluorophenoxy)ethylsulfanyl]-1-(4-methoxyphenyl)tetrazole.

Molecular Properties

Compound Name5-[2-(3-fluorophenoxy)ethylsulfanyl]-1-(4-methoxyphenyl)tetrazole
PubChem CID39530113
Molecular FormulaC16H15FN4O2S
Molecular Weight346.39 g/mol
Exact Mass346.09
IUPAC Name5-[2-(3-fluorophenoxy)ethylsulfanyl]-1-(4-methoxyphenyl)tetrazole
SMILESCOc1ccc(-n2nnnc2SCCOc2cccc(F)c2)cc1
InChIInChI=1S/C16H15FN4O2S/c1-22-14-7-5-13(6-8-14)21-16(18-19-20-21)24-10-9-23-15-4-2-3-12(17)11-15/h2-8,11H,9-10H2,1H3
InChIKeyCGHSBSKRIDGRIT-UHFFFAOYSA-N
XLogP2.98
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.98
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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Related Compounds

5-[2-(3-bromophenoxy)ethylsulfanyl]-1-(4-methoxyphenyl)tetrazole
CID 2659155
5-[2-(4-bromophenoxy)ethylsulfanyl]-1-(4-methoxyphenyl)tetrazole
CID 2691118
2-(3-fluorophenyl)-4-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazole
CID 33278936
1-(4-methoxyphenyl)-5-(2-phenylethylsulfanyl)tetrazole
CID 112780708
1-(2,4-dimethylphenyl)-5-[2-(4-fluorophenoxy)ethylsulfanyl]tetrazole
CID 4811763
1-(2,6-dimethylphenyl)-5-[2-(3-ethylphenoxy)ethylsulfanyl]tetrazole
CID 112771287
2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide
CID 46677059
1-(4-fluorophenyl)-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 35396036
N-[3-[5-(2-phenoxyethylsulfanyl)tetrazol-1-yl]phenyl]acetamide
CID 46572679
5-[2-(2-methylphenoxy)ethylsulfanyl]-1-(4-methylphenyl)tetrazole
CID 52888312
3-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 46677060
2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetic acid
CID 1132766

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-fluorophenoxy)ethylsulfanyl]-1-(4-methoxyphenyl)tetrazole?
The IUPAC name of 5-[2-(3-fluorophenoxy)ethylsulfanyl]-1-(4-methoxyphenyl)tetrazole (CID 39530113) is 5-[2-(3-fluorophenoxy)ethylsulfanyl]-1-(4-methoxyphenyl)tetrazole.
What is the SMILES notation for 5-[2-(3-fluorophenoxy)ethylsulfanyl]-1-(4-methoxyphenyl)tetrazole?
The canonical SMILES for 5-[2-(3-fluorophenoxy)ethylsulfanyl]-1-(4-methoxyphenyl)tetrazole is COc1ccc(-n2nnnc2SCCOc2cccc(F)c2)cc1.
What is the InChIKey of 5-[2-(3-fluorophenoxy)ethylsulfanyl]-1-(4-methoxyphenyl)tetrazole?
The InChIKey is CGHSBSKRIDGRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O2S/c1-22-14-7-5-13(6-8-14)21-16(18-19-20-21)24-10-9-23-15-4-2-3-12(17)11-15/h2-8,11H,9-10H2,1H3.
What are the key properties of 5-[2-(3-fluorophenoxy)ethylsulfanyl]-1-(4-methoxyphenyl)tetrazole?
5-[2-(3-fluorophenoxy)ethylsulfanyl]-1-(4-methoxyphenyl)tetrazole has a molecular weight of 346.39 g/mol, XLogP of 2.98, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-fluorophenoxy)ethylsulfanyl]-1-(4-methoxyphenyl)tetrazole is sourced from PubChem (CID 39530113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).