5-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-furan-4-yl]-2-(1,2,4-triazol-1-yl)benzonitrile

C20H11Cl2F3N4O — CID 71272459

IUPAC5-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-furan-4-yl]-2-(1,2,4-triazol-1-yl)benzonitrile
SMILESN#Cc1cc(C2=COC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1-n1cncn1
InChIInChI=1S/C20H11Cl2F3N4O/c21-16-4-15(5-17(22)6-16)19(20(23,24)25)7-14(9-30-19)12-1-2-18(13(3-12)8-26)29-11-27-10-28-29/h1-6,9-11H,7H2
InChIKeyRBZKEFICCRAYRG-UHFFFAOYSA-N
MW451.24 g/mol
LogP5.66
Rot. Bonds3

About 5-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-furan-4-yl]-2-(1,2,4-triazol-1-yl)benzonitrile

5-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-furan-4-yl]-2-(1,2,4-triazol-1-yl)benzonitrile (PubChem CID 71272459) has the molecular formula C20H11Cl2F3N4O and a molecular weight of 451.24 g/mol. Its IUPAC name is 5-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-furan-4-yl]-2-(1,2,4-triazol-1-yl)benzonitrile.

Molecular Properties

Compound Name5-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-furan-4-yl]-2-(1,2,4-triazol-1-yl)benzonitrile
PubChem CID71272459
Molecular FormulaC20H11Cl2F3N4O
Molecular Weight451.24 g/mol
Exact Mass450.03
IUPAC Name5-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-furan-4-yl]-2-(1,2,4-triazol-1-yl)benzonitrile
SMILESN#Cc1cc(C2=COC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1-n1cncn1
InChIInChI=1S/C20H11Cl2F3N4O/c21-16-4-15(5-17(22)6-16)19(20(23,24)25)7-14(9-30-19)12-1-2-18(13(3-12)8-26)29-11-27-10-28-29/h1-6,9-11H,7H2
InChIKeyRBZKEFICCRAYRG-UHFFFAOYSA-N
XLogP5.66
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.24
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-furan-4-yl]-2-(1,2,4-triazol-1-yl)benzonitrile?
The IUPAC name of 5-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-furan-4-yl]-2-(1,2,4-triazol-1-yl)benzonitrile (CID 71272459) is 5-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-furan-4-yl]-2-(1,2,4-triazol-1-yl)benzonitrile.
What is the SMILES notation for 5-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-furan-4-yl]-2-(1,2,4-triazol-1-yl)benzonitrile?
The canonical SMILES for 5-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-furan-4-yl]-2-(1,2,4-triazol-1-yl)benzonitrile is N#Cc1cc(C2=COC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1-n1cncn1.
What is the InChIKey of 5-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-furan-4-yl]-2-(1,2,4-triazol-1-yl)benzonitrile?
The InChIKey is RBZKEFICCRAYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11Cl2F3N4O/c21-16-4-15(5-17(22)6-16)19(20(23,24)25)7-14(9-30-19)12-1-2-18(13(3-12)8-26)29-11-27-10-28-29/h1-6,9-11H,7H2.
What are the key properties of 5-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-furan-4-yl]-2-(1,2,4-triazol-1-yl)benzonitrile?
5-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-furan-4-yl]-2-(1,2,4-triazol-1-yl)benzonitrile has a molecular weight of 451.24 g/mol, XLogP of 5.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-furan-4-yl]-2-(1,2,4-triazol-1-yl)benzonitrile is sourced from PubChem (CID 71272459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).