(Z)-2-bromo-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(2-chloro-3-pyridinyl)boronic acid;(E)-2-(2-chloro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide

C36H34BBrCl2N10O4 — CID 158687052

IUPAC(Z)-2-bromo-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(2-chloro-3-pyridinyl)boronic acid;(E)-2-(2-chloro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide
SMILESCc1cc(C)cc(-c2ncn(/C=C(/C(N)=O)c3cccnc3Cl)n2)c1.Cc1cc(C)cc(-c2ncn(/C=C(\Br)C(N)=O)n2)c1.OB(O)c1cccnc1Cl
InChIInChI=1S/C18H16ClN5O.C13H13BrN4O.C5H5BClNO2/c1-11-6-12(2)8-13(7-11)18-22-10-24(23-18)9-15(17(20)25)14-4-3-5-21-16(14)19;1-8-3-9(2)5-10(4-8)13-16-7-18(17-13)6-11(14)12(15)19;7-5-4(6(9)10)2-1-3-8-5/h3-10H,1-2H3,(H2,20,25);3-7H,1-2H3,(H2,15,19);1-3,9-10H/b15-9+;11-6-;
InChIKeyIFWJHZMHPOZNHQ-BNYIZECQSA-N
MW832.36 g/mol
LogP4.75
Rot. Bonds8

About (Z)-2-bromo-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(2-chloro-3-pyridinyl)boronic acid;(E)-2-(2-chloro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide

(Z)-2-bromo-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(2-chloro-3-pyridinyl)boronic acid;(E)-2-(2-chloro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide (PubChem CID 158687052) has the molecular formula C36H34BBrCl2N10O4 and a molecular weight of 832.36 g/mol. Its IUPAC name is (Z)-2-bromo-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(2-chloro-3-pyridinyl)boronic acid;(E)-2-(2-chloro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-bromo-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(2-chloro-3-pyridinyl)boronic acid;(E)-2-(2-chloro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide
PubChem CID158687052
Molecular FormulaC36H34BBrCl2N10O4
Molecular Weight832.36 g/mol
Exact Mass830.14
IUPAC Name(Z)-2-bromo-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(2-chloro-3-pyridinyl)boronic acid;(E)-2-(2-chloro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide
SMILESCc1cc(C)cc(-c2ncn(/C=C(/C(N)=O)c3cccnc3Cl)n2)c1.Cc1cc(C)cc(-c2ncn(/C=C(\Br)C(N)=O)n2)c1.OB(O)c1cccnc1Cl
InChIInChI=1S/C18H16ClN5O.C13H13BrN4O.C5H5BClNO2/c1-11-6-12(2)8-13(7-11)18-22-10-24(23-18)9-15(17(20)25)14-4-3-5-21-16(14)19;1-8-3-9(2)5-10(4-8)13-16-7-18(17-13)6-11(14)12(15)19;7-5-4(6(9)10)2-1-3-8-5/h3-10H,1-2H3,(H2,20,25);3-7H,1-2H3,(H2,15,19);1-3,9-10H/b15-9+;11-6-;
InChIKeyIFWJHZMHPOZNHQ-BNYIZECQSA-N
XLogP4.75
TPSA213.84 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.36
LogP ≤ 54.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (Z)-2-bromo-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(2-chloro-3-pyridinyl)boronic acid;(E)-2-(2-chloro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-bromo-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(2-chloro-3-pyridinyl)boronic acid;(E)-2-(2-chloro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide?
The IUPAC name of (Z)-2-bromo-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(2-chloro-3-pyridinyl)boronic acid;(E)-2-(2-chloro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide (CID 158687052) is (Z)-2-bromo-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(2-chloro-3-pyridinyl)boronic acid;(E)-2-(2-chloro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide.
What is the SMILES notation for (Z)-2-bromo-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(2-chloro-3-pyridinyl)boronic acid;(E)-2-(2-chloro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide?
The canonical SMILES for (Z)-2-bromo-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(2-chloro-3-pyridinyl)boronic acid;(E)-2-(2-chloro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide is Cc1cc(C)cc(-c2ncn(/C=C(/C(N)=O)c3cccnc3Cl)n2)c1.Cc1cc(C)cc(-c2ncn(/C=C(\Br)C(N)=O)n2)c1.OB(O)c1cccnc1Cl.
What is the InChIKey of (Z)-2-bromo-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(2-chloro-3-pyridinyl)boronic acid;(E)-2-(2-chloro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide?
The InChIKey is IFWJHZMHPOZNHQ-BNYIZECQSA-N. The full InChI is InChI=1S/C18H16ClN5O.C13H13BrN4O.C5H5BClNO2/c1-11-6-12(2)8-13(7-11)18-22-10-24(23-18)9-15(17(20)25)14-4-3-5-21-16(14)19;1-8-3-9(2)5-10(4-8)13-16-7-18(17-13)6-11(14)12(15)19;7-5-4(6(9)10)2-1-3-8-5/h3-10H,1-2H3,(H2,20,25);3-7H,1-2H3,(H2,15,19);1-3,9-10H/b15-9+;11-6-;.
What are the key properties of (Z)-2-bromo-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(2-chloro-3-pyridinyl)boronic acid;(E)-2-(2-chloro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide?
(Z)-2-bromo-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(2-chloro-3-pyridinyl)boronic acid;(E)-2-(2-chloro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide has a molecular weight of 832.36 g/mol, XLogP of 4.75, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-bromo-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(2-chloro-3-pyridinyl)boronic acid;(E)-2-(2-chloro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide is sourced from PubChem (CID 158687052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).