5-[5-ethylsulfonyl-3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]phenyl]-2-methyltetrazole

C19H19F3N4O2S — CID 158352900

IUPAC5-[5-ethylsulfonyl-3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]phenyl]-2-methyltetrazole
SMILESCCS(=O)(=O)c1cc(C)c(Cc2cccc(C(F)(F)F)c2)c(-c2nnn(C)n2)c1
InChIInChI=1S/C19H19F3N4O2S/c1-4-29(27,28)15-8-12(2)16(17(11-15)18-23-25-26(3)24-18)10-13-6-5-7-14(9-13)19(20,21)22/h5-9,11H,4,10H2,1-3H3
InChIKeyLCWAISXKOHCXNQ-UHFFFAOYSA-N
MW424.45 g/mol
LogP3.59
Rot. Bonds5

About 5-[5-ethylsulfonyl-3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]phenyl]-2-methyltetrazole

5-[5-ethylsulfonyl-3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]phenyl]-2-methyltetrazole (PubChem CID 158352900) has the molecular formula C19H19F3N4O2S and a molecular weight of 424.45 g/mol. Its IUPAC name is 5-[5-ethylsulfonyl-3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]phenyl]-2-methyltetrazole.

Molecular Properties

Compound Name5-[5-ethylsulfonyl-3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]phenyl]-2-methyltetrazole
PubChem CID158352900
Molecular FormulaC19H19F3N4O2S
Molecular Weight424.45 g/mol
Exact Mass424.12
IUPAC Name5-[5-ethylsulfonyl-3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]phenyl]-2-methyltetrazole
SMILESCCS(=O)(=O)c1cc(C)c(Cc2cccc(C(F)(F)F)c2)c(-c2nnn(C)n2)c1
InChIInChI=1S/C19H19F3N4O2S/c1-4-29(27,28)15-8-12(2)16(17(11-15)18-23-25-26(3)24-18)10-13-6-5-7-14(9-13)19(20,21)22/h5-9,11H,4,10H2,1-3H3
InChIKeyLCWAISXKOHCXNQ-UHFFFAOYSA-N
XLogP3.59
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-ethylsulfonyl-3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]phenyl]-2-methyltetrazole?
The IUPAC name of 5-[5-ethylsulfonyl-3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]phenyl]-2-methyltetrazole (CID 158352900) is 5-[5-ethylsulfonyl-3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]phenyl]-2-methyltetrazole.
What is the SMILES notation for 5-[5-ethylsulfonyl-3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]phenyl]-2-methyltetrazole?
The canonical SMILES for 5-[5-ethylsulfonyl-3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]phenyl]-2-methyltetrazole is CCS(=O)(=O)c1cc(C)c(Cc2cccc(C(F)(F)F)c2)c(-c2nnn(C)n2)c1.
What is the InChIKey of 5-[5-ethylsulfonyl-3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]phenyl]-2-methyltetrazole?
The InChIKey is LCWAISXKOHCXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O2S/c1-4-29(27,28)15-8-12(2)16(17(11-15)18-23-25-26(3)24-18)10-13-6-5-7-14(9-13)19(20,21)22/h5-9,11H,4,10H2,1-3H3.
What are the key properties of 5-[5-ethylsulfonyl-3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]phenyl]-2-methyltetrazole?
5-[5-ethylsulfonyl-3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]phenyl]-2-methyltetrazole has a molecular weight of 424.45 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-ethylsulfonyl-3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]phenyl]-2-methyltetrazole is sourced from PubChem (CID 158352900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).