1-[2-[[4-hydroxy-2-(trifluoromethyl)phenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one

C17H15F3N4O4 — CID 90262066

IUPAC1-[2-[[4-hydroxy-2-(trifluoromethyl)phenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
SMILESCOc1cccc(-n2nnn(C)c2=O)c1COc1ccc(O)cc1C(F)(F)F
InChIInChI=1S/C17H15F3N4O4/c1-23-16(26)24(22-21-23)13-4-3-5-14(27-2)11(13)9-28-15-7-6-10(25)8-12(15)17(18,19)20/h3-8,25H,9H2,1-2H3
InChIKeyCTUIRYKYDWNWOT-UHFFFAOYSA-N
MW396.33 g/mol
LogP2.28
Rot. Bonds5

About 1-[2-[[4-hydroxy-2-(trifluoromethyl)phenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one

1-[2-[[4-hydroxy-2-(trifluoromethyl)phenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one (PubChem CID 90262066) has the molecular formula C17H15F3N4O4 and a molecular weight of 396.33 g/mol. Its IUPAC name is 1-[2-[[4-hydroxy-2-(trifluoromethyl)phenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[[4-hydroxy-2-(trifluoromethyl)phenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
PubChem CID90262066
Molecular FormulaC17H15F3N4O4
Molecular Weight396.33 g/mol
Exact Mass396.10
IUPAC Name1-[2-[[4-hydroxy-2-(trifluoromethyl)phenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
SMILESCOc1cccc(-n2nnn(C)c2=O)c1COc1ccc(O)cc1C(F)(F)F
InChIInChI=1S/C17H15F3N4O4/c1-23-16(26)24(22-21-23)13-4-3-5-14(27-2)11(13)9-28-15-7-6-10(25)8-12(15)17(18,19)20/h3-8,25H,9H2,1-2H3
InChIKeyCTUIRYKYDWNWOT-UHFFFAOYSA-N
XLogP2.28
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 ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[2-[[4-hydroxy-2-(trifluoromethyl)phenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-hydroxy-2-(trifluoromethyl)phenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[[4-hydroxy-2-(trifluoromethyl)phenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one (CID 90262066) is 1-[2-[[4-hydroxy-2-(trifluoromethyl)phenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[[4-hydroxy-2-(trifluoromethyl)phenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[[4-hydroxy-2-(trifluoromethyl)phenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one is COc1cccc(-n2nnn(C)c2=O)c1COc1ccc(O)cc1C(F)(F)F.
What is the InChIKey of 1-[2-[[4-hydroxy-2-(trifluoromethyl)phenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one?
The InChIKey is CTUIRYKYDWNWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O4/c1-23-16(26)24(22-21-23)13-4-3-5-14(27-2)11(13)9-28-15-7-6-10(25)8-12(15)17(18,19)20/h3-8,25H,9H2,1-2H3.
What are the key properties of 1-[2-[[4-hydroxy-2-(trifluoromethyl)phenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one?
1-[2-[[4-hydroxy-2-(trifluoromethyl)phenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one has a molecular weight of 396.33 g/mol, XLogP of 2.28, 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-(trifluoromethyl)phenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 90262066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).