1-[2-[(2-ethylphenoxy)methyl]-3-(trifluoromethylsulfanyl)phenyl]-4-methyltetrazol-5-one

C18H17F3N4O2S — CID 140804012

IUPAC1-[2-[(2-ethylphenoxy)methyl]-3-(trifluoromethylsulfanyl)phenyl]-4-methyltetrazol-5-one
SMILESCCc1ccccc1OCc1c(SC(F)(F)F)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C18H17F3N4O2S/c1-3-12-7-4-5-9-15(12)27-11-13-14(25-17(26)24(2)22-23-25)8-6-10-16(13)28-18(19,20)21/h4-10H,3,11H2,1-2H3
InChIKeyZSNKHHROYDJUAV-UHFFFAOYSA-N
MW410.42 g/mol
LogP3.72
Rot. Bonds6

About 1-[2-[(2-ethylphenoxy)methyl]-3-(trifluoromethylsulfanyl)phenyl]-4-methyltetrazol-5-one

1-[2-[(2-ethylphenoxy)methyl]-3-(trifluoromethylsulfanyl)phenyl]-4-methyltetrazol-5-one (PubChem CID 140804012) has the molecular formula C18H17F3N4O2S and a molecular weight of 410.42 g/mol. Its IUPAC name is 1-[2-[(2-ethylphenoxy)methyl]-3-(trifluoromethylsulfanyl)phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[(2-ethylphenoxy)methyl]-3-(trifluoromethylsulfanyl)phenyl]-4-methyltetrazol-5-one
PubChem CID140804012
Molecular FormulaC18H17F3N4O2S
Molecular Weight410.42 g/mol
Exact Mass410.10
IUPAC Name1-[2-[(2-ethylphenoxy)methyl]-3-(trifluoromethylsulfanyl)phenyl]-4-methyltetrazol-5-one
SMILESCCc1ccccc1OCc1c(SC(F)(F)F)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C18H17F3N4O2S/c1-3-12-7-4-5-9-15(12)27-11-13-14(25-17(26)24(2)22-23-25)8-6-10-16(13)28-18(19,20)21/h4-10H,3,11H2,1-2H3
InChIKeyZSNKHHROYDJUAV-UHFFFAOYSA-N
XLogP3.72
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-bromo-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 140719218
1-[3-ethoxy-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 140804085
1-[3-cyclopropyl-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 140719176
1-[2-[(2-ethylphenoxy)methyl]-3-prop-1-ynylphenyl]-4-methyltetrazol-5-one
CID 140803493
1-[2-[(2-ethyl-4-hydroxyphenoxy)methyl]-3-methylsulfanylphenyl]-4-methyltetrazol-5-one
CID 90262124
1-[2-[[2-(difluoromethyl)phenoxy]methyl]-3-ethylsulfanylphenyl]-4-methyltetrazol-5-one
CID 140803538
1-[3-ethyl-2-[[4-hydroxy-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 90262127
1-[3-(difluoromethoxy)-2-[(2-ethyl-4-hydroxyphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 126510511
1-[2-[[4-hydroxy-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl]-4-methyltetrazol-5-one
CID 90262073
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-[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-[(2-ethylphenoxy)methyl]-3-(trifluoromethylsulfanyl)phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[(2-ethylphenoxy)methyl]-3-(trifluoromethylsulfanyl)phenyl]-4-methyltetrazol-5-one (CID 140804012) is 1-[2-[(2-ethylphenoxy)methyl]-3-(trifluoromethylsulfanyl)phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[(2-ethylphenoxy)methyl]-3-(trifluoromethylsulfanyl)phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[(2-ethylphenoxy)methyl]-3-(trifluoromethylsulfanyl)phenyl]-4-methyltetrazol-5-one is CCc1ccccc1OCc1c(SC(F)(F)F)cccc1-n1nnn(C)c1=O.
What is the InChIKey of 1-[2-[(2-ethylphenoxy)methyl]-3-(trifluoromethylsulfanyl)phenyl]-4-methyltetrazol-5-one?
The InChIKey is ZSNKHHROYDJUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O2S/c1-3-12-7-4-5-9-15(12)27-11-13-14(25-17(26)24(2)22-23-25)8-6-10-16(13)28-18(19,20)21/h4-10H,3,11H2,1-2H3.
What are the key properties of 1-[2-[(2-ethylphenoxy)methyl]-3-(trifluoromethylsulfanyl)phenyl]-4-methyltetrazol-5-one?
1-[2-[(2-ethylphenoxy)methyl]-3-(trifluoromethylsulfanyl)phenyl]-4-methyltetrazol-5-one has a molecular weight of 410.42 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-ethylphenoxy)methyl]-3-(trifluoromethylsulfanyl)phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 140804012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).