2-[5-[5-(2-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-2-methylphenoxy]-5-(trifluoromethyl)pyridine

C22H16ClF3N4O — CID 21463643

IUPAC2-[5-[5-(2-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-2-methylphenoxy]-5-(trifluoromethyl)pyridine
SMILESCc1ccc(-c2nc(-c3ccccc3Cl)nn2C)cc1Oc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C22H16ClF3N4O/c1-13-7-8-14(11-18(13)31-19-10-9-15(12-27-19)22(24,25)26)21-28-20(29-30(21)2)16-5-3-4-6-17(16)23/h3-12H,1-2H3
InChIKeySUUSXEYQRRCMLV-UHFFFAOYSA-N
MW444.84 g/mol
LogP6.32
Rot. Bonds4

About 2-[5-[5-(2-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-2-methylphenoxy]-5-(trifluoromethyl)pyridine

2-[5-[5-(2-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-2-methylphenoxy]-5-(trifluoromethyl)pyridine (PubChem CID 21463643) has the molecular formula C22H16ClF3N4O and a molecular weight of 444.84 g/mol. Its IUPAC name is 2-[5-[5-(2-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-2-methylphenoxy]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[5-[5-(2-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-2-methylphenoxy]-5-(trifluoromethyl)pyridine
PubChem CID21463643
Molecular FormulaC22H16ClF3N4O
Molecular Weight444.84 g/mol
Exact Mass444.10
IUPAC Name2-[5-[5-(2-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-2-methylphenoxy]-5-(trifluoromethyl)pyridine
SMILESCc1ccc(-c2nc(-c3ccccc3Cl)nn2C)cc1Oc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C22H16ClF3N4O/c1-13-7-8-14(11-18(13)31-19-10-9-15(12-27-19)22(24,25)26)21-28-20(29-30(21)2)16-5-3-4-6-17(16)23/h3-12H,1-2H3
InChIKeySUUSXEYQRRCMLV-UHFFFAOYSA-N
XLogP6.32
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.84
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-(2-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-2-methylphenoxy]-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-[5-[5-(2-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-2-methylphenoxy]-5-(trifluoromethyl)pyridine (CID 21463643) is 2-[5-[5-(2-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-2-methylphenoxy]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[5-[5-(2-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-2-methylphenoxy]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[5-[5-(2-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-2-methylphenoxy]-5-(trifluoromethyl)pyridine is Cc1ccc(-c2nc(-c3ccccc3Cl)nn2C)cc1Oc1ccc(C(F)(F)F)cn1.
What is the InChIKey of 2-[5-[5-(2-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-2-methylphenoxy]-5-(trifluoromethyl)pyridine?
The InChIKey is SUUSXEYQRRCMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N4O/c1-13-7-8-14(11-18(13)31-19-10-9-15(12-27-19)22(24,25)26)21-28-20(29-30(21)2)16-5-3-4-6-17(16)23/h3-12H,1-2H3.
What are the key properties of 2-[5-[5-(2-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-2-methylphenoxy]-5-(trifluoromethyl)pyridine?
2-[5-[5-(2-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-2-methylphenoxy]-5-(trifluoromethyl)pyridine has a molecular weight of 444.84 g/mol, XLogP of 6.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-(2-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-2-methylphenoxy]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 21463643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).