2-[(3-methylphenoxy)methyl]-5-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole

C19H15F3N6O2S — CID 52691221

IUPAC2-[(3-methylphenoxy)methyl]-5-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
SMILESCc1cccc(OCc2nnc(SCc3nnnn3-c3ccc(C(F)(F)F)cc3)o2)c1
InChIInChI=1S/C19H15F3N6O2S/c1-12-3-2-4-15(9-12)29-10-17-24-25-18(30-17)31-11-16-23-26-27-28(16)14-7-5-13(6-8-14)19(20,21)22/h2-9H,10-11H2,1H3
InChIKeyPWZYTGDSQPOGDH-UHFFFAOYSA-N
MW448.43 g/mol
LogP4.24
Rot. Bonds7

About 2-[(3-methylphenoxy)methyl]-5-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole

2-[(3-methylphenoxy)methyl]-5-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 52691221) has the molecular formula C19H15F3N6O2S and a molecular weight of 448.43 g/mol. Its IUPAC name is 2-[(3-methylphenoxy)methyl]-5-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(3-methylphenoxy)methyl]-5-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
PubChem CID52691221
Molecular FormulaC19H15F3N6O2S
Molecular Weight448.43 g/mol
Exact Mass448.09
IUPAC Name2-[(3-methylphenoxy)methyl]-5-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
SMILESCc1cccc(OCc2nnc(SCc3nnnn3-c3ccc(C(F)(F)F)cc3)o2)c1
InChIInChI=1S/C19H15F3N6O2S/c1-12-3-2-4-15(9-12)29-10-17-24-25-18(30-17)31-11-16-23-26-27-28(16)14-7-5-13(6-8-14)19(20,21)22/h2-9H,10-11H2,1H3
InChIKeyPWZYTGDSQPOGDH-UHFFFAOYSA-N
XLogP4.24
TPSA91.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.43
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenoxy)methyl]-5-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[(3-methylphenoxy)methyl]-5-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole (CID 52691221) is 2-[(3-methylphenoxy)methyl]-5-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(3-methylphenoxy)methyl]-5-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[(3-methylphenoxy)methyl]-5-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole is Cc1cccc(OCc2nnc(SCc3nnnn3-c3ccc(C(F)(F)F)cc3)o2)c1.
What is the InChIKey of 2-[(3-methylphenoxy)methyl]-5-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is PWZYTGDSQPOGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N6O2S/c1-12-3-2-4-15(9-12)29-10-17-24-25-18(30-17)31-11-16-23-26-27-28(16)14-7-5-13(6-8-14)19(20,21)22/h2-9H,10-11H2,1H3.
What are the key properties of 2-[(3-methylphenoxy)methyl]-5-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole?
2-[(3-methylphenoxy)methyl]-5-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 448.43 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenoxy)methyl]-5-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 52691221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).