(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(2-fluoro-3-pyridinyl)prop-2-enamide;(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(6-fluoro-3-pyridinyl)prop-2-enamide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile

C52H42F5N15O2S — CID 161404717

IUPAC(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(2-fluoro-3-pyridinyl)prop-2-enamide;(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(6-fluoro-3-pyridinyl)prop-2-enamide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCc1cc(-c2ncn(/C=C(/C#N)c3nccs3)n2)cc(C(F)(F)F)c1.Cc1cc(C)cc(-c2ncn(/C=C(\C(N)=O)c3ccc(F)nc3)n2)c1.Cc1cc(C)cc(-c2ncn(/C=C(\C(N)=O)c3cccnc3F)n2)c1
InChIInChI=1S/2C18H16FN5O.C16H10F3N5S/c1-11-5-12(2)7-14(6-11)18-22-10-24(23-18)9-15(17(20)25)13-3-4-16(19)21-8-13;1-11-6-12(2)8-13(7-11)18-22-10-24(23-18)9-15(17(20)25)14-4-3-5-21-16(14)19;1-10-4-11(6-13(5-10)16(17,18)19)14-22-9-24(23-14)8-12(7-20)15-21-2-3-25-15/h2*3-10H,1-2H3,(H2,20,25);2-6,8-9H,1H3/b2*15-9-;12-8-
InChIKeyVURNVYDTGYLMNW-QRUPJWCSSA-N
MW1036.07 g/mol
LogP9.41
Rot. Bonds11

About (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(2-fluoro-3-pyridinyl)prop-2-enamide;(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(6-fluoro-3-pyridinyl)prop-2-enamide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile

(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(2-fluoro-3-pyridinyl)prop-2-enamide;(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(6-fluoro-3-pyridinyl)prop-2-enamide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 161404717) has the molecular formula C52H42F5N15O2S and a molecular weight of 1036.07 g/mol. Its IUPAC name is (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(2-fluoro-3-pyridinyl)prop-2-enamide;(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(6-fluoro-3-pyridinyl)prop-2-enamide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(2-fluoro-3-pyridinyl)prop-2-enamide;(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(6-fluoro-3-pyridinyl)prop-2-enamide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile
PubChem CID161404717
Molecular FormulaC52H42F5N15O2S
Molecular Weight1036.07 g/mol
Exact Mass1035.33
IUPAC Name(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(2-fluoro-3-pyridinyl)prop-2-enamide;(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(6-fluoro-3-pyridinyl)prop-2-enamide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCc1cc(-c2ncn(/C=C(/C#N)c3nccs3)n2)cc(C(F)(F)F)c1.Cc1cc(C)cc(-c2ncn(/C=C(\C(N)=O)c3ccc(F)nc3)n2)c1.Cc1cc(C)cc(-c2ncn(/C=C(\C(N)=O)c3cccnc3F)n2)c1
InChIInChI=1S/2C18H16FN5O.C16H10F3N5S/c1-11-5-12(2)7-14(6-11)18-22-10-24(23-18)9-15(17(20)25)13-3-4-16(19)21-8-13;1-11-6-12(2)8-13(7-11)18-22-10-24(23-18)9-15(17(20)25)14-4-3-5-21-16(14)19;1-10-4-11(6-13(5-10)16(17,18)19)14-22-9-24(23-14)8-12(7-20)15-21-2-3-25-15/h2*3-10H,1-2H3,(H2,20,25);2-6,8-9H,1H3/b2*15-9-;12-8-
InChIKeyVURNVYDTGYLMNW-QRUPJWCSSA-N
XLogP9.41
TPSA240.77 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001036.07
LogP ≤ 59.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(2-fluoro-3-pyridinyl)prop-2-enamide;(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(6-fluoro-3-pyridinyl)prop-2-enamide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile with MolForge

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Related Compounds

(Z)-2-(6-chloro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(2-fluoro-3-pyridinyl)prop-2-enamide;(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(2-fluoro-4-pyridinyl)prop-2-enamide;(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(6-fluoro-3-pyridinyl)prop-2-enamide;(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1,3-thiazol-2-yl)prop-2-enamide
CID 160709113
(Z)-2-(6-chloro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(2-fluoro-4-pyridinyl)prop-2-enamide;(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1,3-thiazol-2-yl)prop-2-enamide
CID 161654598

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(2-fluoro-3-pyridinyl)prop-2-enamide;(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(6-fluoro-3-pyridinyl)prop-2-enamide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile?
The IUPAC name of (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(2-fluoro-3-pyridinyl)prop-2-enamide;(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(6-fluoro-3-pyridinyl)prop-2-enamide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile (CID 161404717) is (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(2-fluoro-3-pyridinyl)prop-2-enamide;(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(6-fluoro-3-pyridinyl)prop-2-enamide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(2-fluoro-3-pyridinyl)prop-2-enamide;(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(6-fluoro-3-pyridinyl)prop-2-enamide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(2-fluoro-3-pyridinyl)prop-2-enamide;(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(6-fluoro-3-pyridinyl)prop-2-enamide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile is Cc1cc(-c2ncn(/C=C(/C#N)c3nccs3)n2)cc(C(F)(F)F)c1.Cc1cc(C)cc(-c2ncn(/C=C(\C(N)=O)c3ccc(F)nc3)n2)c1.Cc1cc(C)cc(-c2ncn(/C=C(\C(N)=O)c3cccnc3F)n2)c1.
What is the InChIKey of (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(2-fluoro-3-pyridinyl)prop-2-enamide;(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(6-fluoro-3-pyridinyl)prop-2-enamide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile?
The InChIKey is VURNVYDTGYLMNW-QRUPJWCSSA-N. The full InChI is InChI=1S/2C18H16FN5O.C16H10F3N5S/c1-11-5-12(2)7-14(6-11)18-22-10-24(23-18)9-15(17(20)25)13-3-4-16(19)21-8-13;1-11-6-12(2)8-13(7-11)18-22-10-24(23-18)9-15(17(20)25)14-4-3-5-21-16(14)19;1-10-4-11(6-13(5-10)16(17,18)19)14-22-9-24(23-14)8-12(7-20)15-21-2-3-25-15/h2*3-10H,1-2H3,(H2,20,25);2-6,8-9H,1H3/b2*15-9-;12-8-.
What are the key properties of (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(2-fluoro-3-pyridinyl)prop-2-enamide;(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(6-fluoro-3-pyridinyl)prop-2-enamide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile?
(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(2-fluoro-3-pyridinyl)prop-2-enamide;(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(6-fluoro-3-pyridinyl)prop-2-enamide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 1036.07 g/mol, XLogP of 9.41, 11 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(2-fluoro-3-pyridinyl)prop-2-enamide;(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(6-fluoro-3-pyridinyl)prop-2-enamide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 161404717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).