(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

C54H45Cl2F4N15O3 — CID 157275573

IUPAC(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
SMILESCc1cc(-c2ncn(/C=C(/C(N)=O)c3cncc(F)c3)n2)cc(C(F)(F)F)c1.Cc1cc(C)cc(-c2ncn(/C=C(/C(N)=O)c3ccc(Cl)nc3)n2)c1.Cc1cc(C)cc(-c2ncn(/C=C(/C(N)=O)c3cccnc3Cl)n2)c1
InChIInChI=1S/2C18H16ClN5O.C18H13F4N5O/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;1-10-2-11(4-13(3-10)18(20,21)22)17-25-9-27(26-17)8-15(16(23)28)12-5-14(19)7-24-6-12/h2*3-10H,1-2H3,(H2,20,25);2-9H,1H3,(H2,23,28)/b2*15-9+;15-8+
InChIKeyAZBBRRPEANWSIX-CQIKISOLSA-N
MW1098.95 g/mol
LogP9.48
Rot. Bonds12

About (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

(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 (PubChem CID 157275573) has the molecular formula C54H45Cl2F4N15O3 and a molecular weight of 1098.95 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID157275573
Molecular FormulaC54H45Cl2F4N15O3
Molecular Weight1098.95 g/mol
Exact Mass1097.31
IUPAC Name(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
SMILESCc1cc(-c2ncn(/C=C(/C(N)=O)c3cncc(F)c3)n2)cc(C(F)(F)F)c1.Cc1cc(C)cc(-c2ncn(/C=C(/C(N)=O)c3ccc(Cl)nc3)n2)c1.Cc1cc(C)cc(-c2ncn(/C=C(/C(N)=O)c3cccnc3Cl)n2)c1
InChIInChI=1S/2C18H16ClN5O.C18H13F4N5O/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;1-10-2-11(4-13(3-10)18(20,21)22)17-25-9-27(26-17)8-15(16(23)28)12-5-14(19)7-24-6-12/h2*3-10H,1-2H3,(H2,20,25);2-9H,1H3,(H2,23,28)/b2*15-9+;15-8+
InChIKeyAZBBRRPEANWSIX-CQIKISOLSA-N
XLogP9.48
TPSA260.07 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001098.95
LogP ≤ 59.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(2-chloropyridin-3-yl)prop-2-enamide
CID 86580618
(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-chloropyridin-3-yl)prop-2-enamide
CID 86582893
(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-chloropyridin-3-yl)prop-2-enamide
CID 117763354
(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(2-chloropyridin-3-yl)prop-2-enamide
CID 121362504
3-[3-[3,5-Bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-chloro-3-pyridinyl)prop-2-enamide
CID 124014613
(E)-2-(2-chloropyridin-3-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide
CID 130346752
(E)-2-(6-chloropyridin-3-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide
CID 130346762
(Z)-2-(6-chloropyridin-3-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide
CID 130346804
(Z)-2-(6-chloro-3-pyridinyl)-3-[3-[3-propyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide
CID 144763531
3,3-Bis[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(3-fluoro-4-pyridinyl)prop-2-enamide
CID 154629692
(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
(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-(2-fluoro-4-pyridinyl)prop-2-enamide;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enamide;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoic acid
CID 158362339

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(-c2ncn(/C=C(/C(N)=O)c3cncc(F)c3)n2)cc(C(F)(F)F)c1.Cc1cc(C)cc(-c2ncn(/C=C(/C(N)=O)c3ccc(Cl)nc3)n2)c1.Cc1cc(C)cc(-c2ncn(/C=C(/C(N)=O)c3cccnc3Cl)n2)c1.
What is the InChIKey of (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?
The InChIKey is AZBBRRPEANWSIX-CQIKISOLSA-N. The full InChI is InChI=1S/2C18H16ClN5O.C18H13F4N5O/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;1-10-2-11(4-13(3-10)18(20,21)22)17-25-9-27(26-17)8-15(16(23)28)12-5-14(19)7-24-6-12/h2*3-10H,1-2H3,(H2,20,25);2-9H,1H3,(H2,23,28)/b2*15-9+;15-8+.
What are the key properties of (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?
(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 has a molecular weight of 1098.95 g/mol, XLogP of 9.48, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 157275573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).