1-[2-[[2-(difluoromethyl)phenoxy]methyl]-3-ethylsulfanylphenyl]-4-methyltetrazol-5-one

C18H18F2N4O2S — CID 140803538

IUPAC1-[2-[[2-(difluoromethyl)phenoxy]methyl]-3-ethylsulfanylphenyl]-4-methyltetrazol-5-one
SMILESCCSc1cccc(-n2nnn(C)c2=O)c1COc1ccccc1C(F)F
InChIInChI=1S/C18H18F2N4O2S/c1-3-27-16-10-6-8-14(24-18(25)23(2)21-22-24)13(16)11-26-15-9-5-4-7-12(15)17(19)20/h4-10,17H,3,11H2,1-2H3
InChIKeyGRFRAMNRTHINEX-UHFFFAOYSA-N
MW392.43 g/mol
LogP3.59
Rot. Bonds7

About 1-[2-[[2-(difluoromethyl)phenoxy]methyl]-3-ethylsulfanylphenyl]-4-methyltetrazol-5-one

1-[2-[[2-(difluoromethyl)phenoxy]methyl]-3-ethylsulfanylphenyl]-4-methyltetrazol-5-one (PubChem CID 140803538) has the molecular formula C18H18F2N4O2S and a molecular weight of 392.43 g/mol. Its IUPAC name is 1-[2-[[2-(difluoromethyl)phenoxy]methyl]-3-ethylsulfanylphenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[[2-(difluoromethyl)phenoxy]methyl]-3-ethylsulfanylphenyl]-4-methyltetrazol-5-one
PubChem CID140803538
Molecular FormulaC18H18F2N4O2S
Molecular Weight392.43 g/mol
Exact Mass392.11
IUPAC Name1-[2-[[2-(difluoromethyl)phenoxy]methyl]-3-ethylsulfanylphenyl]-4-methyltetrazol-5-one
SMILESCCSc1cccc(-n2nnn(C)c2=O)c1COc1ccccc1C(F)F
InChIInChI=1S/C18H18F2N4O2S/c1-3-27-16-10-6-8-14(24-18(25)23(2)21-22-24)13(16)11-26-15-9-5-4-7-12(15)17(19)20/h4-10,17H,3,11H2,1-2H3
InChIKeyGRFRAMNRTHINEX-UHFFFAOYSA-N
XLogP3.59
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[2-[[2-(difluoromethyl)phenoxy]methyl]-3-ethylsulfanylphenyl]-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-[(5-chloro-2-methylphenoxy)methyl]-3-ethylsulfanylphenyl]-4-methyltetrazol-5-one
CID 140803681
1-[3-(difluoromethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 118244092
1-[2-[(2-ethylphenoxy)methyl]-3-(trifluoromethylsulfanyl)phenyl]-4-methyltetrazol-5-one
CID 140804012
1-[2-[[2-(difluoromethyl)-4-hydroxyphenoxy]methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 118486634
1-[3-(difluoromethyl)-2-[(2,4-dimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 118244091
1-[3-ethoxy-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 140804085
1-[2-[(2-ethyl-4-hydroxyphenoxy)methyl]-3-methylsulfanylphenyl]-4-methyltetrazol-5-one
CID 90262124
1-[3-(difluoromethyl)-2-(1H-pyrazol-5-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140666972
1-[3-(difluoromethylsulfanyl)-2-[(2,5-dimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 140803347
1-[3-bromo-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 140719218
1-[2-[[4-hydroxy-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl]-4-methyltetrazol-5-one
CID 90262073
1-[3-(difluoromethoxy)-2-[(2-ethyl-4-hydroxyphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 126510511

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-(difluoromethyl)phenoxy]methyl]-3-ethylsulfanylphenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[[2-(difluoromethyl)phenoxy]methyl]-3-ethylsulfanylphenyl]-4-methyltetrazol-5-one (CID 140803538) is 1-[2-[[2-(difluoromethyl)phenoxy]methyl]-3-ethylsulfanylphenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[[2-(difluoromethyl)phenoxy]methyl]-3-ethylsulfanylphenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[[2-(difluoromethyl)phenoxy]methyl]-3-ethylsulfanylphenyl]-4-methyltetrazol-5-one is CCSc1cccc(-n2nnn(C)c2=O)c1COc1ccccc1C(F)F.
What is the InChIKey of 1-[2-[[2-(difluoromethyl)phenoxy]methyl]-3-ethylsulfanylphenyl]-4-methyltetrazol-5-one?
The InChIKey is GRFRAMNRTHINEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N4O2S/c1-3-27-16-10-6-8-14(24-18(25)23(2)21-22-24)13(16)11-26-15-9-5-4-7-12(15)17(19)20/h4-10,17H,3,11H2,1-2H3.
What are the key properties of 1-[2-[[2-(difluoromethyl)phenoxy]methyl]-3-ethylsulfanylphenyl]-4-methyltetrazol-5-one?
1-[2-[[2-(difluoromethyl)phenoxy]methyl]-3-ethylsulfanylphenyl]-4-methyltetrazol-5-one has a molecular weight of 392.43 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-(difluoromethyl)phenoxy]methyl]-3-ethylsulfanylphenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 140803538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).