1-[2-[[4-hydroxy-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl]-4-methyltetrazol-5-one

C17H15F3N4O3S — CID 90262073

IUPAC1-[2-[[4-hydroxy-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl]-4-methyltetrazol-5-one
SMILESCSc1cccc(-n2nnn(C)c2=O)c1COc1ccc(O)cc1C(F)(F)F
InChIInChI=1S/C17H15F3N4O3S/c1-23-16(26)24(22-21-23)13-4-3-5-15(28-2)11(13)9-27-14-7-6-10(25)8-12(14)17(18,19)20/h3-8,25H,9H2,1-2H3
InChIKeyCZGXCCPRCYZNQO-UHFFFAOYSA-N
MW412.39 g/mol
LogP2.99
Rot. Bonds5

About 1-[2-[[4-hydroxy-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl]-4-methyltetrazol-5-one

1-[2-[[4-hydroxy-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl]-4-methyltetrazol-5-one (PubChem CID 90262073) has the molecular formula C17H15F3N4O3S and a molecular weight of 412.39 g/mol. Its IUPAC name is 1-[2-[[4-hydroxy-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[[4-hydroxy-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl]-4-methyltetrazol-5-one
PubChem CID90262073
Molecular FormulaC17H15F3N4O3S
Molecular Weight412.39 g/mol
Exact Mass412.08
IUPAC Name1-[2-[[4-hydroxy-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl]-4-methyltetrazol-5-one
SMILESCSc1cccc(-n2nnn(C)c2=O)c1COc1ccc(O)cc1C(F)(F)F
InChIInChI=1S/C17H15F3N4O3S/c1-23-16(26)24(22-21-23)13-4-3-5-15(28-2)11(13)9-27-14-7-6-10(25)8-12(14)17(18,19)20/h3-8,25H,9H2,1-2H3
InChIKeyCZGXCCPRCYZNQO-UHFFFAOYSA-N
XLogP2.99
TPSA82.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[3-ethyl-2-[[4-hydroxy-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 90262127
1-[2-[(2-ethyl-4-hydroxyphenoxy)methyl]-3-methylsulfanylphenyl]-4-methyltetrazol-5-one
CID 90262124
1-[2-[(4-hydroxy-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one
CID 90262202
1-[2-[[2-(difluoromethyl)-4-hydroxyphenoxy]methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 118486634
1-[3-(difluoromethylsulfanyl)-2-[[5-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 140803988
1-[3-ethoxy-2-[[5-fluoro-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 140803661
1-methyl-4-[2-[[5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethyl)phenyl]tetrazol-5-one
CID 140803992
1-[3-bromo-2-[(4-hydroxy-2-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 90262136
1-methyl-4-[3-methylsulfanyl-2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 118412040
1-[3-(difluoromethoxy)-2-[(2-ethyl-4-hydroxyphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 126510511
1-[2-[(2-chloro-4-hydroxyphenoxy)methyl]-3-(difluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 126510603
1-methyl-4-[3-prop-1-en-2-yl-2-[[2-(trifluoromethyl)phenoxy]methyl]phenyl]tetrazol-5-one
CID 140803655

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-hydroxy-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[[4-hydroxy-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl]-4-methyltetrazol-5-one (CID 90262073) is 1-[2-[[4-hydroxy-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[[4-hydroxy-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[[4-hydroxy-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl]-4-methyltetrazol-5-one is CSc1cccc(-n2nnn(C)c2=O)c1COc1ccc(O)cc1C(F)(F)F.
What is the InChIKey of 1-[2-[[4-hydroxy-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl]-4-methyltetrazol-5-one?
The InChIKey is CZGXCCPRCYZNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O3S/c1-23-16(26)24(22-21-23)13-4-3-5-15(28-2)11(13)9-27-14-7-6-10(25)8-12(14)17(18,19)20/h3-8,25H,9H2,1-2H3.
What are the key properties of 1-[2-[[4-hydroxy-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl]-4-methyltetrazol-5-one?
1-[2-[[4-hydroxy-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl]-4-methyltetrazol-5-one has a molecular weight of 412.39 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-hydroxy-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 90262073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).