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

C19H13Cl2F3N4O — CID 89308781

IUPAC5-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(1,2,4-triazol-1-yl)benzamide
SMILESNC(=O)c1cc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1-n1cncn1
InChIInChI=1S/C19H13Cl2F3N4O/c20-13-6-12(7-14(21)8-13)16(19(22,23)24)3-1-11-2-4-17(15(5-11)18(25)29)28-10-26-9-27-28/h1-10,16H,(H2,25,29)/b3-1+
InChIKeyFREDPTCTORGVBX-HNQUOIGGSA-N
MW441.24 g/mol
LogP5.03
Rot. Bonds5

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

5-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(1,2,4-triazol-1-yl)benzamide (PubChem CID 89308781) has the molecular formula C19H13Cl2F3N4O and a molecular weight of 441.24 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)benzamide.

Molecular Properties

Compound Name5-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(1,2,4-triazol-1-yl)benzamide
PubChem CID89308781
Molecular FormulaC19H13Cl2F3N4O
Molecular Weight441.24 g/mol
Exact Mass440.04
IUPAC Name5-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(1,2,4-triazol-1-yl)benzamide
SMILESNC(=O)c1cc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1-n1cncn1
InChIInChI=1S/C19H13Cl2F3N4O/c20-13-6-12(7-14(21)8-13)16(19(22,23)24)3-1-11-2-4-17(15(5-11)18(25)29)28-10-26-9-27-28/h1-10,16H,(H2,25,29)/b3-1+
InChIKeyFREDPTCTORGVBX-HNQUOIGGSA-N
XLogP5.03
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.24
LogP ≤ 55.03
H-Bond Donors ≤ 51
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)benzamide?
The IUPAC name of 5-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(1,2,4-triazol-1-yl)benzamide (CID 89308781) is 5-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(1,2,4-triazol-1-yl)benzamide.
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)benzamide?
The canonical SMILES for 5-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(1,2,4-triazol-1-yl)benzamide is NC(=O)c1cc(/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)benzamide?
The InChIKey is FREDPTCTORGVBX-HNQUOIGGSA-N. The full InChI is InChI=1S/C19H13Cl2F3N4O/c20-13-6-12(7-14(21)8-13)16(19(22,23)24)3-1-11-2-4-17(15(5-11)18(25)29)28-10-26-9-27-28/h1-10,16H,(H2,25,29)/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)benzamide?
5-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 441.24 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 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)benzamide is sourced from PubChem (CID 89308781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).