1-[2-[(4-hydroxy-2-methylphenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one

C17H15F3N4O4 — CID 90262079

IUPAC1-[2-[(4-hydroxy-2-methylphenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
SMILESCc1cc(O)ccc1OCc1c(OC(F)(F)F)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C17H15F3N4O4/c1-10-8-11(25)6-7-14(10)27-9-12-13(24-16(26)23(2)21-22-24)4-3-5-15(12)28-17(18,19)20/h3-8,25H,9H2,1-2H3
InChIKeyREPJOXDGUOGWOD-UHFFFAOYSA-N
MW396.33 g/mol
LogP2.46
Rot. Bonds5

About 1-[2-[(4-hydroxy-2-methylphenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one

1-[2-[(4-hydroxy-2-methylphenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one (PubChem CID 90262079) has the molecular formula C17H15F3N4O4 and a molecular weight of 396.33 g/mol. Its IUPAC name is 1-[2-[(4-hydroxy-2-methylphenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[(4-hydroxy-2-methylphenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
PubChem CID90262079
Molecular FormulaC17H15F3N4O4
Molecular Weight396.33 g/mol
Exact Mass396.10
IUPAC Name1-[2-[(4-hydroxy-2-methylphenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
SMILESCc1cc(O)ccc1OCc1c(OC(F)(F)F)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C17H15F3N4O4/c1-10-8-11(25)6-7-14(10)27-9-12-13(24-16(26)23(2)21-22-24)4-3-5-15(12)28-17(18,19)20/h3-8,25H,9H2,1-2H3
InChIKeyREPJOXDGUOGWOD-UHFFFAOYSA-N
XLogP2.46
TPSA91.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.33
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-hydroxy-2-methylphenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[(4-hydroxy-2-methylphenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one (CID 90262079) is 1-[2-[(4-hydroxy-2-methylphenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[(4-hydroxy-2-methylphenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[(4-hydroxy-2-methylphenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one is Cc1cc(O)ccc1OCc1c(OC(F)(F)F)cccc1-n1nnn(C)c1=O.
What is the InChIKey of 1-[2-[(4-hydroxy-2-methylphenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one?
The InChIKey is REPJOXDGUOGWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O4/c1-10-8-11(25)6-7-14(10)27-9-12-13(24-16(26)23(2)21-22-24)4-3-5-15(12)28-17(18,19)20/h3-8,25H,9H2,1-2H3.
What are the key properties of 1-[2-[(4-hydroxy-2-methylphenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one?
1-[2-[(4-hydroxy-2-methylphenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one has a molecular weight of 396.33 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-hydroxy-2-methylphenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 90262079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).