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

C17H18N4O3 — CID 90266775

IUPAC1-[2-[(2-ethyl-4-hydroxyphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
SMILESCCc1cc(O)ccc1OCc1ccccc1-n1nnn(C)c1=O
InChIInChI=1S/C17H18N4O3/c1-3-12-10-14(22)8-9-16(12)24-11-13-6-4-5-7-15(13)21-17(23)20(2)18-19-21/h4-10,22H,3,11H2,1-2H3
InChIKeyFQHFIGQFERCRHT-UHFFFAOYSA-N
MW326.36 g/mol
LogP1.81
Rot. Bonds5

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

1-[2-[(2-ethyl-4-hydroxyphenoxy)methyl]phenyl]-4-methyltetrazol-5-one (PubChem CID 90266775) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is 1-[2-[(2-ethyl-4-hydroxyphenoxy)methyl]phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[(2-ethyl-4-hydroxyphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
PubChem CID90266775
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name1-[2-[(2-ethyl-4-hydroxyphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
SMILESCCc1cc(O)ccc1OCc1ccccc1-n1nnn(C)c1=O
InChIInChI=1S/C17H18N4O3/c1-3-12-10-14(22)8-9-16(12)24-11-13-6-4-5-7-15(13)21-17(23)20(2)18-19-21/h4-10,22H,3,11H2,1-2H3
InChIKeyFQHFIGQFERCRHT-UHFFFAOYSA-N
XLogP1.81
TPSA82.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 51.81
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]phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[(2-ethyl-4-hydroxyphenoxy)methyl]phenyl]-4-methyltetrazol-5-one (CID 90266775) is 1-[2-[(2-ethyl-4-hydroxyphenoxy)methyl]phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[(2-ethyl-4-hydroxyphenoxy)methyl]phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[(2-ethyl-4-hydroxyphenoxy)methyl]phenyl]-4-methyltetrazol-5-one is CCc1cc(O)ccc1OCc1ccccc1-n1nnn(C)c1=O.
What is the InChIKey of 1-[2-[(2-ethyl-4-hydroxyphenoxy)methyl]phenyl]-4-methyltetrazol-5-one?
The InChIKey is FQHFIGQFERCRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-3-12-10-14(22)8-9-16(12)24-11-13-6-4-5-7-15(13)21-17(23)20(2)18-19-21/h4-10,22H,3,11H2,1-2H3.
What are the key properties of 1-[2-[(2-ethyl-4-hydroxyphenoxy)methyl]phenyl]-4-methyltetrazol-5-one?
1-[2-[(2-ethyl-4-hydroxyphenoxy)methyl]phenyl]-4-methyltetrazol-5-one has a molecular weight of 326.36 g/mol, XLogP of 1.81, 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]phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 90266775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).