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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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).