(E)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide

C18H12ClF3N4O — CID 56508385

IUPAC(E)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide
SMILESO=C(/C=C(\c1ccccc1)C(F)(F)F)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C18H12ClF3N4O/c19-13-6-7-16(26-11-23-10-24-26)15(8-13)25-17(27)9-14(18(20,21)22)12-4-2-1-3-5-12/h1-11H,(H,25,27)/b14-9+
InChIKeyKRRZCFLRFCZLDT-NTEUORMPSA-N
MW392.77 g/mol
LogP4.51
Rot. Bonds4

About (E)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide

(E)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide (PubChem CID 56508385) has the molecular formula C18H12ClF3N4O and a molecular weight of 392.77 g/mol. Its IUPAC name is (E)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide
PubChem CID56508385
Molecular FormulaC18H12ClF3N4O
Molecular Weight392.77 g/mol
Exact Mass392.07
IUPAC Name(E)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide
SMILESO=C(/C=C(\c1ccccc1)C(F)(F)F)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C18H12ClF3N4O/c19-13-6-7-16(26-11-23-10-24-26)15(8-13)25-17(27)9-14(18(20,21)22)12-4-2-1-3-5-12/h1-11H,(H,25,27)/b14-9+
InChIKeyKRRZCFLRFCZLDT-NTEUORMPSA-N
XLogP4.51
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.77
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-phenylbenzamide
CID 16549214
(E)-N-[5-chloro-2-(piperidine-1-carbonyl)phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide
CID 56508527
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2-fluorophenyl)acetamide
CID 18084476
5-chloro-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-fluorobenzamide
CID 18090214
5-chloro-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]thiophene-2-carboxamide
CID 31527286
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-phenylcyclopropane-1-carboxamide
CID 8025189
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2-fluorophenyl)sulfanylacetamide
CID 7964673
2,5-dichloro-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]benzamide
CID 31527228
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(difluoromethoxy)benzamide
CID 18084497
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3,5-dinitrobenzamide
CID 55337238
3,6-dichloro-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]pyridine-2-carboxamide
CID 31402196
4-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2,2-diethyl-4-oxobutanoic acid
CID 18144249

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide?
The IUPAC name of (E)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide (CID 56508385) is (E)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide.
What is the SMILES notation for (E)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide?
The canonical SMILES for (E)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide is O=C(/C=C(\c1ccccc1)C(F)(F)F)Nc1cc(Cl)ccc1-n1cncn1.
What is the InChIKey of (E)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide?
The InChIKey is KRRZCFLRFCZLDT-NTEUORMPSA-N. The full InChI is InChI=1S/C18H12ClF3N4O/c19-13-6-7-16(26-11-23-10-24-26)15(8-13)25-17(27)9-14(18(20,21)22)12-4-2-1-3-5-12/h1-11H,(H,25,27)/b14-9+.
What are the key properties of (E)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide?
(E)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide has a molecular weight of 392.77 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide is sourced from PubChem (CID 56508385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).