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

C17H14BrF3N4O3 — CID 118300680

IUPAC1-[2-[(2-bromo-4-methylphenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
SMILESCc1ccc(OCc2c(OC(F)(F)F)cccc2-n2nnn(C)c2=O)c(Br)c1
InChIInChI=1S/C17H14BrF3N4O3/c1-10-6-7-15(12(18)8-10)27-9-11-13(25-16(26)24(2)22-23-25)4-3-5-14(11)28-17(19,20)21/h3-8H,9H2,1-2H3
InChIKeyBCRYJOHYVKCQIQ-UHFFFAOYSA-N
MW459.22 g/mol
LogP3.51
Rot. Bonds5

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

1-[2-[(2-bromo-4-methylphenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one (PubChem CID 118300680) has the molecular formula C17H14BrF3N4O3 and a molecular weight of 459.22 g/mol. Its IUPAC name is 1-[2-[(2-bromo-4-methylphenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[(2-bromo-4-methylphenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
PubChem CID118300680
Molecular FormulaC17H14BrF3N4O3
Molecular Weight459.22 g/mol
Exact Mass458.02
IUPAC Name1-[2-[(2-bromo-4-methylphenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
SMILESCc1ccc(OCc2c(OC(F)(F)F)cccc2-n2nnn(C)c2=O)c(Br)c1
InChIInChI=1S/C17H14BrF3N4O3/c1-10-6-7-15(12(18)8-10)27-9-11-13(25-16(26)24(2)22-23-25)4-3-5-14(11)28-17(19,20)21/h3-8H,9H2,1-2H3
InChIKeyBCRYJOHYVKCQIQ-UHFFFAOYSA-N
XLogP3.51
TPSA71.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.22
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[2-[(2-bromo-4-methylphenoxy)methyl]-3-(trifluoromethoxy)phenyl]-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

Related Compounds

1-[2-[(2-chloro-5-methylphenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 140804095
1-[2-[(2,5-dichlorophenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 140803888
1-[2-[(2-chloro-5-fluorophenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 140803777
1-[2-[[2-(difluoromethyl)-4-hydroxyphenoxy]methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 118486634
1-[2-[(4-acetyl-2,5-dimethylphenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 129144940
1-methyl-4-[2-[[5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethyl)phenyl]tetrazol-5-one
CID 140803992
1-methyl-4-[2-(1,3-thiazol-2-yloxymethyl)-3-(trifluoromethoxy)phenyl]tetrazol-5-one
CID 140723829
1-[3-(difluoromethyl)-2-[(2,4-dimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 118244091
1-[2-[(2-chloro-5-methylphenoxy)methyl]-3-propan-2-yloxyphenyl]-4-methyltetrazol-5-one
CID 140803970
1-[2-[(2-chloro-4-methylphenoxy)methyl]-3-iodophenyl]-4-methyltetrazol-5-one
CID 118535557
1-[2-[(4-acetyl-2-bromophenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 90262178
1-[3-bromo-2-[(4-hydroxy-2-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 90262136

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-bromo-4-methylphenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[(2-bromo-4-methylphenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one (CID 118300680) is 1-[2-[(2-bromo-4-methylphenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[(2-bromo-4-methylphenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[(2-bromo-4-methylphenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one is Cc1ccc(OCc2c(OC(F)(F)F)cccc2-n2nnn(C)c2=O)c(Br)c1.
What is the InChIKey of 1-[2-[(2-bromo-4-methylphenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one?
The InChIKey is BCRYJOHYVKCQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrF3N4O3/c1-10-6-7-15(12(18)8-10)27-9-11-13(25-16(26)24(2)22-23-25)4-3-5-14(11)28-17(19,20)21/h3-8H,9H2,1-2H3.
What are the key properties of 1-[2-[(2-bromo-4-methylphenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one?
1-[2-[(2-bromo-4-methylphenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one has a molecular weight of 459.22 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-bromo-4-methylphenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 118300680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).