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

C18H14F6N4O2 — CID 140803992

IUPAC1-methyl-4-[2-[[5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethyl)phenyl]tetrazol-5-one
SMILESCc1ccc(C(F)(F)F)c(OCc2c(-n3nnn(C)c3=O)cccc2C(F)(F)F)c1
InChIInChI=1S/C18H14F6N4O2/c1-10-6-7-13(18(22,23)24)15(8-10)30-9-11-12(17(19,20)21)4-3-5-14(11)28-16(29)27(2)25-26-28/h3-8H,9H2,1-2H3
InChIKeyGYLKKEIRIQKYTC-UHFFFAOYSA-N
MW432.32 g/mol
LogP3.89
Rot. Bonds4

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

1-methyl-4-[2-[[5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethyl)phenyl]tetrazol-5-one (PubChem CID 140803992) has the molecular formula C18H14F6N4O2 and a molecular weight of 432.32 g/mol. Its IUPAC name is 1-methyl-4-[2-[[5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethyl)phenyl]tetrazol-5-one.

Molecular Properties

Compound Name1-methyl-4-[2-[[5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethyl)phenyl]tetrazol-5-one
PubChem CID140803992
Molecular FormulaC18H14F6N4O2
Molecular Weight432.32 g/mol
Exact Mass432.10
IUPAC Name1-methyl-4-[2-[[5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethyl)phenyl]tetrazol-5-one
SMILESCc1ccc(C(F)(F)F)c(OCc2c(-n3nnn(C)c3=O)cccc2C(F)(F)F)c1
InChIInChI=1S/C18H14F6N4O2/c1-10-6-7-13(18(22,23)24)15(8-10)30-9-11-12(17(19,20)21)4-3-5-14(11)28-16(29)27(2)25-26-28/h3-8H,9H2,1-2H3
InChIKeyGYLKKEIRIQKYTC-UHFFFAOYSA-N
XLogP3.89
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.32
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-methyl-4-[2-[[5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethyl)phenyl]tetrazol-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-[3-(difluoromethylsulfanyl)-2-[[5-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 140803988
1-methyl-4-[2-[(3-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]tetrazol-5-one
CID 118965581
1-[2-[(4-hydroxy-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one
CID 90262202
1-[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one
CID 118244103
1-[3-ethoxy-2-[[5-fluoro-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 140803661
1-[2-[(2,5-dimethylphenoxy)methyl]-3-fluorophenyl]-4-methyltetrazol-5-one
CID 140721163
1-[2-[[5-chloro-2-(trifluoromethyl)phenoxy]methyl]-3-ethynylphenyl]-4-methyltetrazol-5-one
CID 140803884
1-[2-[[5-chloro-2-(trifluoromethyl)phenoxy]methyl]-3-propan-2-yloxyphenyl]-4-methyltetrazol-5-one
CID 140803629
1-[2-[(2-chloro-5-methylphenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 140804095
1-methyl-4-[2-[[2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)phenoxy]methyl]-3-(trifluoromethyl)phenyl]tetrazol-5-one
CID 118236523
1-methyl-4-[3-prop-1-en-2-yl-2-[[2-(trifluoromethyl)phenoxy]methyl]phenyl]tetrazol-5-one
CID 140803655
1-[2-[(2-bromo-4-methylphenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 118300680

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-[[5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethyl)phenyl]tetrazol-5-one?
The IUPAC name of 1-methyl-4-[2-[[5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethyl)phenyl]tetrazol-5-one (CID 140803992) is 1-methyl-4-[2-[[5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethyl)phenyl]tetrazol-5-one.
What is the SMILES notation for 1-methyl-4-[2-[[5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethyl)phenyl]tetrazol-5-one?
The canonical SMILES for 1-methyl-4-[2-[[5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethyl)phenyl]tetrazol-5-one is Cc1ccc(C(F)(F)F)c(OCc2c(-n3nnn(C)c3=O)cccc2C(F)(F)F)c1.
What is the InChIKey of 1-methyl-4-[2-[[5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethyl)phenyl]tetrazol-5-one?
The InChIKey is GYLKKEIRIQKYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F6N4O2/c1-10-6-7-13(18(22,23)24)15(8-10)30-9-11-12(17(19,20)21)4-3-5-14(11)28-16(29)27(2)25-26-28/h3-8H,9H2,1-2H3.
What are the key properties of 1-methyl-4-[2-[[5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethyl)phenyl]tetrazol-5-one?
1-methyl-4-[2-[[5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethyl)phenyl]tetrazol-5-one has a molecular weight of 432.32 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-[[5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethyl)phenyl]tetrazol-5-one is sourced from PubChem (CID 140803992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).