(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]prop-2-enamide

C20H16ClF3N4O3 — CID 60613261

IUPAC(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]prop-2-enamide
SMILESCOc1ccc(-c2nc(NC(=O)/C=C/c3ccc(Cl)c(C(F)(F)F)c3)n[nH]2)c(OC)c1
InChIInChI=1S/C20H16ClF3N4O3/c1-30-12-5-6-13(16(10-12)31-2)18-26-19(28-27-18)25-17(29)8-4-11-3-7-15(21)14(9-11)20(22,23)24/h3-10H,1-2H3,(H2,25,26,27,28,29)/b8-4+
InChIKeyBIYOGYLJEIQRDI-XBXARRHUSA-N
MW452.82 g/mol
LogP4.81
Rot. Bonds6

About (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]prop-2-enamide

(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]prop-2-enamide (PubChem CID 60613261) has the molecular formula C20H16ClF3N4O3 and a molecular weight of 452.82 g/mol. Its IUPAC name is (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]prop-2-enamide
PubChem CID60613261
Molecular FormulaC20H16ClF3N4O3
Molecular Weight452.82 g/mol
Exact Mass452.09
IUPAC Name(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]prop-2-enamide
SMILESCOc1ccc(-c2nc(NC(=O)/C=C/c3ccc(Cl)c(C(F)(F)F)c3)n[nH]2)c(OC)c1
InChIInChI=1S/C20H16ClF3N4O3/c1-30-12-5-6-13(16(10-12)31-2)18-26-19(28-27-18)25-17(29)8-4-11-3-7-15(21)14(9-11)20(22,23)24/h3-10H,1-2H3,(H2,25,26,27,28,29)/b8-4+
InChIKeyBIYOGYLJEIQRDI-XBXARRHUSA-N
XLogP4.81
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.82
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)prop-2-enamide
CID 60613312
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 5182616
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(3,5-dimethoxyphenyl)methyl]prop-2-enamide
CID 46673519
(E)-3-(3-chloro-4-methoxyphenyl)-N-(2,4-dimethoxyphenyl)prop-2-enamide
CID 17393859
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methylprop-2-enamide
CID 47099874
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
CID 18863191
N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-methylthiophene-2-carboxamide
CID 51098448
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3,4-dimethylphenyl)prop-2-enamide
CID 18863137
N-[4-chloro-2-(trifluoromethyl)phenyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 3744074
N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylfuran-2-carboxamide
CID 122146782
(E)-N-(2-acetamido-5-methoxyphenyl)-3-(3,4-dichlorophenyl)prop-2-enamide
CID 60576632
(E)-N-[3-chloro-4-(trifluoromethyl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enamide
CID 18863156

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]prop-2-enamide?
The IUPAC name of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]prop-2-enamide (CID 60613261) is (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]prop-2-enamide is COc1ccc(-c2nc(NC(=O)/C=C/c3ccc(Cl)c(C(F)(F)F)c3)n[nH]2)c(OC)c1.
What is the InChIKey of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]prop-2-enamide?
The InChIKey is BIYOGYLJEIQRDI-XBXARRHUSA-N. The full InChI is InChI=1S/C20H16ClF3N4O3/c1-30-12-5-6-13(16(10-12)31-2)18-26-19(28-27-18)25-17(29)8-4-11-3-7-15(21)14(9-11)20(22,23)24/h3-10H,1-2H3,(H2,25,26,27,28,29)/b8-4+.
What are the key properties of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]prop-2-enamide?
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]prop-2-enamide has a molecular weight of 452.82 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]prop-2-enamide is sourced from PubChem (CID 60613261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).