5-chloro-2-[2-[5-[4-methoxy-2-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]propan-2-yloxy]benzonitrile

C21H18ClF3N4O2 — CID 58243517

IUPAC5-chloro-2-[2-[5-[4-methoxy-2-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]propan-2-yloxy]benzonitrile
SMILESCOc1ccc(-c2nnc(C(C)(C)Oc3ccc(Cl)cc3C#N)n2C)c(C(F)(F)F)c1
InChIInChI=1S/C21H18ClF3N4O2/c1-20(2,31-17-8-5-13(22)9-12(17)11-26)19-28-27-18(29(19)3)15-7-6-14(30-4)10-16(15)21(23,24)25/h5-10H,1-4H3
InChIKeyGVKKLBWMSPTORE-UHFFFAOYSA-N
MW450.85 g/mol
LogP5.35
Rot. Bonds5

About 5-chloro-2-[2-[5-[4-methoxy-2-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]propan-2-yloxy]benzonitrile

5-chloro-2-[2-[5-[4-methoxy-2-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]propan-2-yloxy]benzonitrile (PubChem CID 58243517) has the molecular formula C21H18ClF3N4O2 and a molecular weight of 450.85 g/mol. Its IUPAC name is 5-chloro-2-[2-[5-[4-methoxy-2-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]propan-2-yloxy]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[2-[5-[4-methoxy-2-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]propan-2-yloxy]benzonitrile
PubChem CID58243517
Molecular FormulaC21H18ClF3N4O2
Molecular Weight450.85 g/mol
Exact Mass450.11
IUPAC Name5-chloro-2-[2-[5-[4-methoxy-2-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]propan-2-yloxy]benzonitrile
SMILESCOc1ccc(-c2nnc(C(C)(C)Oc3ccc(Cl)cc3C#N)n2C)c(C(F)(F)F)c1
InChIInChI=1S/C21H18ClF3N4O2/c1-20(2,31-17-8-5-13(22)9-12(17)11-26)19-28-27-18(29(19)3)15-7-6-14(30-4)10-16(15)21(23,24)25/h5-10H,1-4H3
InChIKeyGVKKLBWMSPTORE-UHFFFAOYSA-N
XLogP5.35
TPSA72.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.85
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-[5-[4-methoxy-2-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]propan-2-yloxy]benzonitrile?
The IUPAC name of 5-chloro-2-[2-[5-[4-methoxy-2-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]propan-2-yloxy]benzonitrile (CID 58243517) is 5-chloro-2-[2-[5-[4-methoxy-2-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]propan-2-yloxy]benzonitrile.
What is the SMILES notation for 5-chloro-2-[2-[5-[4-methoxy-2-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]propan-2-yloxy]benzonitrile?
The canonical SMILES for 5-chloro-2-[2-[5-[4-methoxy-2-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]propan-2-yloxy]benzonitrile is COc1ccc(-c2nnc(C(C)(C)Oc3ccc(Cl)cc3C#N)n2C)c(C(F)(F)F)c1.
What is the InChIKey of 5-chloro-2-[2-[5-[4-methoxy-2-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]propan-2-yloxy]benzonitrile?
The InChIKey is GVKKLBWMSPTORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4O2/c1-20(2,31-17-8-5-13(22)9-12(17)11-26)19-28-27-18(29(19)3)15-7-6-14(30-4)10-16(15)21(23,24)25/h5-10H,1-4H3.
What are the key properties of 5-chloro-2-[2-[5-[4-methoxy-2-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]propan-2-yloxy]benzonitrile?
5-chloro-2-[2-[5-[4-methoxy-2-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]propan-2-yloxy]benzonitrile has a molecular weight of 450.85 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-[5-[4-methoxy-2-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]propan-2-yloxy]benzonitrile is sourced from PubChem (CID 58243517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).