2-[(2-methylphenyl)methyl]-5-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]tetrazole

C23H19F3N4O — CID 3639389

IUPAC2-[(2-methylphenyl)methyl]-5-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]tetrazole
SMILESCc1ccccc1Cn1nnc(-c2ccc(OCc3cccc(C(F)(F)F)c3)cc2)n1
InChIInChI=1S/C23H19F3N4O/c1-16-5-2-3-7-19(16)14-30-28-22(27-29-30)18-9-11-21(12-10-18)31-15-17-6-4-8-20(13-17)23(24,25)26/h2-13H,14-15H2,1H3
InChIKeyAVWZSRAIAFOSJA-UHFFFAOYSA-N
MW424.43 g/mol
LogP5.29
Rot. Bonds6

About 2-[(2-methylphenyl)methyl]-5-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]tetrazole

2-[(2-methylphenyl)methyl]-5-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]tetrazole (PubChem CID 3639389) has the molecular formula C23H19F3N4O and a molecular weight of 424.43 g/mol. Its IUPAC name is 2-[(2-methylphenyl)methyl]-5-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]tetrazole.

Molecular Properties

Compound Name2-[(2-methylphenyl)methyl]-5-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]tetrazole
PubChem CID3639389
Molecular FormulaC23H19F3N4O
Molecular Weight424.43 g/mol
Exact Mass424.15
IUPAC Name2-[(2-methylphenyl)methyl]-5-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]tetrazole
SMILESCc1ccccc1Cn1nnc(-c2ccc(OCc3cccc(C(F)(F)F)c3)cc2)n1
InChIInChI=1S/C23H19F3N4O/c1-16-5-2-3-7-19(16)14-30-28-22(27-29-30)18-9-11-21(12-10-18)31-15-17-6-4-8-20(13-17)23(24,25)26/h2-13H,14-15H2,1H3
InChIKeyAVWZSRAIAFOSJA-UHFFFAOYSA-N
XLogP5.29
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.43
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylphenyl)methyl]-5-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]tetrazole?
The IUPAC name of 2-[(2-methylphenyl)methyl]-5-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]tetrazole (CID 3639389) is 2-[(2-methylphenyl)methyl]-5-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]tetrazole.
What is the SMILES notation for 2-[(2-methylphenyl)methyl]-5-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]tetrazole?
The canonical SMILES for 2-[(2-methylphenyl)methyl]-5-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]tetrazole is Cc1ccccc1Cn1nnc(-c2ccc(OCc3cccc(C(F)(F)F)c3)cc2)n1.
What is the InChIKey of 2-[(2-methylphenyl)methyl]-5-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]tetrazole?
The InChIKey is AVWZSRAIAFOSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O/c1-16-5-2-3-7-19(16)14-30-28-22(27-29-30)18-9-11-21(12-10-18)31-15-17-6-4-8-20(13-17)23(24,25)26/h2-13H,14-15H2,1H3.
What are the key properties of 2-[(2-methylphenyl)methyl]-5-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]tetrazole?
2-[(2-methylphenyl)methyl]-5-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]tetrazole has a molecular weight of 424.43 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenyl)methyl]-5-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]tetrazole is sourced from PubChem (CID 3639389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).