5-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(1,2,4-triazol-1-yl)benzonitrile

C19H11Cl2F3N4 — CID 86722566

IUPAC5-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(1,2,4-triazol-1-yl)benzonitrile
SMILESN#Cc1cc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1-n1cncn1
InChIInChI=1S/C19H11Cl2F3N4/c20-15-6-13(7-16(21)8-15)17(19(22,23)24)3-1-12-2-4-18(14(5-12)9-25)28-11-26-10-27-28/h1-8,10-11,17H/b3-1+
InChIKeyCREJHLNKGMKPKP-HNQUOIGGSA-N
MW423.23 g/mol
LogP5.81
Rot. Bonds4

About 5-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(1,2,4-triazol-1-yl)benzonitrile

5-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(1,2,4-triazol-1-yl)benzonitrile (PubChem CID 86722566) has the molecular formula C19H11Cl2F3N4 and a molecular weight of 423.23 g/mol. Its IUPAC name is 5-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(1,2,4-triazol-1-yl)benzonitrile.

Molecular Properties

Compound Name5-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(1,2,4-triazol-1-yl)benzonitrile
PubChem CID86722566
Molecular FormulaC19H11Cl2F3N4
Molecular Weight423.23 g/mol
Exact Mass422.03
IUPAC Name5-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(1,2,4-triazol-1-yl)benzonitrile
SMILESN#Cc1cc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1-n1cncn1
InChIInChI=1S/C19H11Cl2F3N4/c20-15-6-13(7-16(21)8-15)17(19(22,23)24)3-1-12-2-4-18(14(5-12)9-25)28-11-26-10-27-28/h1-8,10-11,17H/b3-1+
InChIKeyCREJHLNKGMKPKP-HNQUOIGGSA-N
XLogP5.81
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.23
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(1,2,4-triazol-1-yl)benzonitrile?
The IUPAC name of 5-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(1,2,4-triazol-1-yl)benzonitrile (CID 86722566) is 5-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(1,2,4-triazol-1-yl)benzonitrile.
What is the SMILES notation for 5-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(1,2,4-triazol-1-yl)benzonitrile?
The canonical SMILES for 5-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(1,2,4-triazol-1-yl)benzonitrile is N#Cc1cc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1-n1cncn1.
What is the InChIKey of 5-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(1,2,4-triazol-1-yl)benzonitrile?
The InChIKey is CREJHLNKGMKPKP-HNQUOIGGSA-N. The full InChI is InChI=1S/C19H11Cl2F3N4/c20-15-6-13(7-16(21)8-15)17(19(22,23)24)3-1-12-2-4-18(14(5-12)9-25)28-11-26-10-27-28/h1-8,10-11,17H/b3-1+.
What are the key properties of 5-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(1,2,4-triazol-1-yl)benzonitrile?
5-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(1,2,4-triazol-1-yl)benzonitrile has a molecular weight of 423.23 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(1,2,4-triazol-1-yl)benzonitrile is sourced from PubChem (CID 86722566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).