(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(6-fluoro-2-pyridinyl)prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyridazin-4-ylprop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(4-pyridin-3-ylphenyl)prop-2-enamide

C59H53FN16O3 — CID 161277408

IUPAC(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(6-fluoro-2-pyridinyl)prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyridazin-4-ylprop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(4-pyridin-3-ylphenyl)prop-2-enamide
SMILESCc1cc(C)cc(-c2ncn(/C=C(/C(N)=O)c3ccc(-c4cccnc4)cc3)n2)c1.Cc1cc(C)cc(-c2ncn(/C=C(/C(N)=O)c3cccc(F)n3)n2)c1.Cc1cc(C)cc(-c2ncn(/C=C(/C(N)=O)c3ccnnc3)n2)c1
InChIInChI=1S/C24H21N5O.C18H16FN5O.C17H16N6O/c1-16-10-17(2)12-21(11-16)24-27-15-29(28-24)14-22(23(25)30)19-7-5-18(6-8-19)20-4-3-9-26-13-20;1-11-6-12(2)8-13(7-11)18-21-10-24(23-18)9-14(17(20)25)15-4-3-5-16(19)22-15;1-11-5-12(2)7-14(6-11)17-19-10-23(22-17)9-15(16(18)24)13-3-4-20-21-8-13/h3-15H,1-2H3,(H2,25,30);3-10H,1-2H3,(H2,20,25);3-10H,1-2H3,(H2,18,24)/b22-14+;14-9+;15-9+
InChIKeyVEPWFRFQIDZMMH-ABBKCUADSA-N
MW1053.18 g/mol
LogP8.52
Rot. Bonds13

About (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(6-fluoro-2-pyridinyl)prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyridazin-4-ylprop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(4-pyridin-3-ylphenyl)prop-2-enamide

(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(6-fluoro-2-pyridinyl)prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyridazin-4-ylprop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(4-pyridin-3-ylphenyl)prop-2-enamide (PubChem CID 161277408) has the molecular formula C59H53FN16O3 and a molecular weight of 1053.18 g/mol. Its IUPAC name is (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(6-fluoro-2-pyridinyl)prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyridazin-4-ylprop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(4-pyridin-3-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(6-fluoro-2-pyridinyl)prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyridazin-4-ylprop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(4-pyridin-3-ylphenyl)prop-2-enamide
PubChem CID161277408
Molecular FormulaC59H53FN16O3
Molecular Weight1053.18 g/mol
Exact Mass1052.45
IUPAC Name(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(6-fluoro-2-pyridinyl)prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyridazin-4-ylprop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(4-pyridin-3-ylphenyl)prop-2-enamide
SMILESCc1cc(C)cc(-c2ncn(/C=C(/C(N)=O)c3ccc(-c4cccnc4)cc3)n2)c1.Cc1cc(C)cc(-c2ncn(/C=C(/C(N)=O)c3cccc(F)n3)n2)c1.Cc1cc(C)cc(-c2ncn(/C=C(/C(N)=O)c3ccnnc3)n2)c1
InChIInChI=1S/C24H21N5O.C18H16FN5O.C17H16N6O/c1-16-10-17(2)12-21(11-16)24-27-15-29(28-24)14-22(23(25)30)19-7-5-18(6-8-19)20-4-3-9-26-13-20;1-11-6-12(2)8-13(7-11)18-21-10-24(23-18)9-14(17(20)25)15-4-3-5-16(19)22-15;1-11-5-12(2)7-14(6-11)17-19-10-23(22-17)9-15(16(18)24)13-3-4-20-21-8-13/h3-15H,1-2H3,(H2,25,30);3-10H,1-2H3,(H2,20,25);3-10H,1-2H3,(H2,18,24)/b22-14+;14-9+;15-9+
InChIKeyVEPWFRFQIDZMMH-ABBKCUADSA-N
XLogP8.52
TPSA272.96 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001053.18
LogP ≤ 58.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(6-fluoro-2-pyridinyl)prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyridazin-4-ylprop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(4-pyridin-3-ylphenyl)prop-2-enamide with MolForge

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Related Compounds

N-[6-[3-(4-fluorophenyl)-1-methyl-5-pyridin-4-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-pyridin-3-ylbenzamide
CID 118537213
[1-(5-fluoropyrimidin-2-yl)-5-[1-[(6-pyrazol-1-yl-3-pyridinyl)methyl]piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone
CID 67976391
N-[3-[4-(3-fluorobuta-1,3-dien-2-yl)phenyl]propyl]-2-[[4-fluoro-3-[4-[3-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]propyl]phenyl]phenyl]methyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 138722107
3-(2-Amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-[[2-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methyl]-7,8-dihydro-1,6-naphthyridin-5-one
CID 156825563
(E)-2-(2-chloro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(E)-2-(6-chloro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide
CID 157275573
Bis(5-(4-fluoro-3-methylphenyl)-5-methyl-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione);5-methyl-5-pyridin-2-yl-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione
CID 157938731
(E)-2-(2,6-difluoro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide
CID 158103498
(Z)-2-bromo-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide;(2-methyl-4-pyridinyl)boronic acid
CID 158360208
(E)-N,N-dimethyl-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enamide;(E)-N,N-dimethyl-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-4-ylprop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(4-pyridin-3-ylphenyl)prop-2-enamide;(E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(E)-2-(1-methylpyrazol-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
CID 158547382
(E)-2-(5-chloro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-phenylprop-2-enamide;(E)-2-(1-methylpyrazol-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-4-ylprop-2-enamide;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide
CID 158778015
5-[5-(1-fluoroethyl)-2-pyridinyl]-5-methyl-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;(5S)-5-methyl-5-(4-methylphenyl)-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione
CID 158859252
(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(1H-indazol-6-yl)prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyridazin-4-ylprop-2-enamide;(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide;(E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(E)-2-(1-methylpyrazol-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide
CID 159548723

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(6-fluoro-2-pyridinyl)prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyridazin-4-ylprop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(4-pyridin-3-ylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(6-fluoro-2-pyridinyl)prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyridazin-4-ylprop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(4-pyridin-3-ylphenyl)prop-2-enamide (CID 161277408) is (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(6-fluoro-2-pyridinyl)prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyridazin-4-ylprop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(4-pyridin-3-ylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(6-fluoro-2-pyridinyl)prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyridazin-4-ylprop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(4-pyridin-3-ylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(6-fluoro-2-pyridinyl)prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyridazin-4-ylprop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(4-pyridin-3-ylphenyl)prop-2-enamide is Cc1cc(C)cc(-c2ncn(/C=C(/C(N)=O)c3ccc(-c4cccnc4)cc3)n2)c1.Cc1cc(C)cc(-c2ncn(/C=C(/C(N)=O)c3cccc(F)n3)n2)c1.Cc1cc(C)cc(-c2ncn(/C=C(/C(N)=O)c3ccnnc3)n2)c1.
What is the InChIKey of (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(6-fluoro-2-pyridinyl)prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyridazin-4-ylprop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(4-pyridin-3-ylphenyl)prop-2-enamide?
The InChIKey is VEPWFRFQIDZMMH-ABBKCUADSA-N. The full InChI is InChI=1S/C24H21N5O.C18H16FN5O.C17H16N6O/c1-16-10-17(2)12-21(11-16)24-27-15-29(28-24)14-22(23(25)30)19-7-5-18(6-8-19)20-4-3-9-26-13-20;1-11-6-12(2)8-13(7-11)18-21-10-24(23-18)9-14(17(20)25)15-4-3-5-16(19)22-15;1-11-5-12(2)7-14(6-11)17-19-10-23(22-17)9-15(16(18)24)13-3-4-20-21-8-13/h3-15H,1-2H3,(H2,25,30);3-10H,1-2H3,(H2,20,25);3-10H,1-2H3,(H2,18,24)/b22-14+;14-9+;15-9+.
What are the key properties of (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(6-fluoro-2-pyridinyl)prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyridazin-4-ylprop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(4-pyridin-3-ylphenyl)prop-2-enamide?
(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(6-fluoro-2-pyridinyl)prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyridazin-4-ylprop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(4-pyridin-3-ylphenyl)prop-2-enamide has a molecular weight of 1053.18 g/mol, XLogP of 8.52, 13 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(6-fluoro-2-pyridinyl)prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyridazin-4-ylprop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(4-pyridin-3-ylphenyl)prop-2-enamide is sourced from PubChem (CID 161277408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).