1-methyl-4-[3-methyl-2-[[3-(3,4,5-trifluorophenyl)phenoxy]methyl]phenyl]tetrazol-5-one

C22H17F3N4O2 — CID 118907869

IUPAC1-methyl-4-[3-methyl-2-[[3-(3,4,5-trifluorophenyl)phenoxy]methyl]phenyl]tetrazol-5-one
SMILESCc1cccc(-n2nnn(C)c2=O)c1COc1cccc(-c2cc(F)c(F)c(F)c2)c1
InChIInChI=1S/C22H17F3N4O2/c1-13-5-3-8-20(29-22(30)28(2)26-27-29)17(13)12-31-16-7-4-6-14(9-16)15-10-18(23)21(25)19(24)11-15/h3-11H,12H2,1-2H3
InChIKeyXCUOUANPZOZZNU-UHFFFAOYSA-N
MW426.40 g/mol
LogP3.94
Rot. Bonds5

About 1-methyl-4-[3-methyl-2-[[3-(3,4,5-trifluorophenyl)phenoxy]methyl]phenyl]tetrazol-5-one

1-methyl-4-[3-methyl-2-[[3-(3,4,5-trifluorophenyl)phenoxy]methyl]phenyl]tetrazol-5-one (PubChem CID 118907869) has the molecular formula C22H17F3N4O2 and a molecular weight of 426.40 g/mol. Its IUPAC name is 1-methyl-4-[3-methyl-2-[[3-(3,4,5-trifluorophenyl)phenoxy]methyl]phenyl]tetrazol-5-one.

Molecular Properties

Compound Name1-methyl-4-[3-methyl-2-[[3-(3,4,5-trifluorophenyl)phenoxy]methyl]phenyl]tetrazol-5-one
PubChem CID118907869
Molecular FormulaC22H17F3N4O2
Molecular Weight426.40 g/mol
Exact Mass426.13
IUPAC Name1-methyl-4-[3-methyl-2-[[3-(3,4,5-trifluorophenyl)phenoxy]methyl]phenyl]tetrazol-5-one
SMILESCc1cccc(-n2nnn(C)c2=O)c1COc1cccc(-c2cc(F)c(F)c(F)c2)c1
InChIInChI=1S/C22H17F3N4O2/c1-13-5-3-8-20(29-22(30)28(2)26-27-29)17(13)12-31-16-7-4-6-14(9-16)15-10-18(23)21(25)19(24)11-15/h3-11H,12H2,1-2H3
InChIKeyXCUOUANPZOZZNU-UHFFFAOYSA-N
XLogP3.94
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-[[3-(4-methoxyphenyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 118965502
1-[2-[[3-[(4-chlorophenyl)methoxy]phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 118049208
1-[2-[[5-(4-chlorophenyl)-2-fluorophenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 118965545
1-methyl-4-[3-methyl-2-[(2,3,5,6-tetrafluoro-4-phenylphenoxy)methyl]phenyl]tetrazol-5-one
CID 121381109
1-methyl-4-[3-methyl-2-[[2-methyl-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]methyl]phenyl]tetrazol-5-one
CID 121382569
1-[2-[(3-benzoylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 118049184
1-methyl-4-[3-methyl-2-[(2-methyl-4-naphthalen-2-ylphenoxy)methyl]phenyl]tetrazol-5-one
CID 121382546
1-[2-[[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-3-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 118480788
1-[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 118244060
1-methyl-4-[2-[(3-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]tetrazol-5-one
CID 118965581
1-[2-[(3,6-dimethyl-5-phenyl-2-pyridinyl)oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 121374924
1-[2-[(2,5-difluoro-4-pyridin-2-ylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 121367399

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[3-methyl-2-[[3-(3,4,5-trifluorophenyl)phenoxy]methyl]phenyl]tetrazol-5-one?
The IUPAC name of 1-methyl-4-[3-methyl-2-[[3-(3,4,5-trifluorophenyl)phenoxy]methyl]phenyl]tetrazol-5-one (CID 118907869) is 1-methyl-4-[3-methyl-2-[[3-(3,4,5-trifluorophenyl)phenoxy]methyl]phenyl]tetrazol-5-one.
What is the SMILES notation for 1-methyl-4-[3-methyl-2-[[3-(3,4,5-trifluorophenyl)phenoxy]methyl]phenyl]tetrazol-5-one?
The canonical SMILES for 1-methyl-4-[3-methyl-2-[[3-(3,4,5-trifluorophenyl)phenoxy]methyl]phenyl]tetrazol-5-one is Cc1cccc(-n2nnn(C)c2=O)c1COc1cccc(-c2cc(F)c(F)c(F)c2)c1.
What is the InChIKey of 1-methyl-4-[3-methyl-2-[[3-(3,4,5-trifluorophenyl)phenoxy]methyl]phenyl]tetrazol-5-one?
The InChIKey is XCUOUANPZOZZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O2/c1-13-5-3-8-20(29-22(30)28(2)26-27-29)17(13)12-31-16-7-4-6-14(9-16)15-10-18(23)21(25)19(24)11-15/h3-11H,12H2,1-2H3.
What are the key properties of 1-methyl-4-[3-methyl-2-[[3-(3,4,5-trifluorophenyl)phenoxy]methyl]phenyl]tetrazol-5-one?
1-methyl-4-[3-methyl-2-[[3-(3,4,5-trifluorophenyl)phenoxy]methyl]phenyl]tetrazol-5-one has a molecular weight of 426.40 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[3-methyl-2-[[3-(3,4,5-trifluorophenyl)phenoxy]methyl]phenyl]tetrazol-5-one is sourced from PubChem (CID 118907869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).