1-[2-[(2-ethyl-4-hydroxyphenoxy)methyl]-3-fluorophenyl]-4-methyltetrazol-5-one

C17H17FN4O3 — CID 90262083

IUPAC1-[2-[(2-ethyl-4-hydroxyphenoxy)methyl]-3-fluorophenyl]-4-methyltetrazol-5-one
SMILESCCc1cc(O)ccc1OCc1c(F)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C17H17FN4O3/c1-3-11-9-12(23)7-8-16(11)25-10-13-14(18)5-4-6-15(13)22-17(24)21(2)19-20-22/h4-9,23H,3,10H2,1-2H3
InChIKeyJVAANJABCGWQMH-UHFFFAOYSA-N
MW344.35 g/mol
LogP1.95
Rot. Bonds5

About 1-[2-[(2-ethyl-4-hydroxyphenoxy)methyl]-3-fluorophenyl]-4-methyltetrazol-5-one

1-[2-[(2-ethyl-4-hydroxyphenoxy)methyl]-3-fluorophenyl]-4-methyltetrazol-5-one (PubChem CID 90262083) has the molecular formula C17H17FN4O3 and a molecular weight of 344.35 g/mol. Its IUPAC name is 1-[2-[(2-ethyl-4-hydroxyphenoxy)methyl]-3-fluorophenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[(2-ethyl-4-hydroxyphenoxy)methyl]-3-fluorophenyl]-4-methyltetrazol-5-one
PubChem CID90262083
Molecular FormulaC17H17FN4O3
Molecular Weight344.35 g/mol
Exact Mass344.13
IUPAC Name1-[2-[(2-ethyl-4-hydroxyphenoxy)methyl]-3-fluorophenyl]-4-methyltetrazol-5-one
SMILESCCc1cc(O)ccc1OCc1c(F)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C17H17FN4O3/c1-3-11-9-12(23)7-8-16(11)25-10-13-14(18)5-4-6-15(13)22-17(24)21(2)19-20-22/h4-9,23H,3,10H2,1-2H3
InChIKeyJVAANJABCGWQMH-UHFFFAOYSA-N
XLogP1.95
TPSA82.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-ethyl-4-hydroxyphenoxy)methyl]-3-fluorophenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[(2-ethyl-4-hydroxyphenoxy)methyl]-3-fluorophenyl]-4-methyltetrazol-5-one (CID 90262083) is 1-[2-[(2-ethyl-4-hydroxyphenoxy)methyl]-3-fluorophenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[(2-ethyl-4-hydroxyphenoxy)methyl]-3-fluorophenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[(2-ethyl-4-hydroxyphenoxy)methyl]-3-fluorophenyl]-4-methyltetrazol-5-one is CCc1cc(O)ccc1OCc1c(F)cccc1-n1nnn(C)c1=O.
What is the InChIKey of 1-[2-[(2-ethyl-4-hydroxyphenoxy)methyl]-3-fluorophenyl]-4-methyltetrazol-5-one?
The InChIKey is JVAANJABCGWQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O3/c1-3-11-9-12(23)7-8-16(11)25-10-13-14(18)5-4-6-15(13)22-17(24)21(2)19-20-22/h4-9,23H,3,10H2,1-2H3.
What are the key properties of 1-[2-[(2-ethyl-4-hydroxyphenoxy)methyl]-3-fluorophenyl]-4-methyltetrazol-5-one?
1-[2-[(2-ethyl-4-hydroxyphenoxy)methyl]-3-fluorophenyl]-4-methyltetrazol-5-one has a molecular weight of 344.35 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-ethyl-4-hydroxyphenoxy)methyl]-3-fluorophenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 90262083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).