(E)-2-bromo-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(6-chloro-3-pyridinyl)boronic acid;(Z)-2-(6-chloro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide

C36H34BBrCl2N10O4 — CID 160891108

IUPAC(E)-2-bromo-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(6-chloro-3-pyridinyl)boronic acid;(Z)-2-(6-chloro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide
SMILESCc1cc(C)cc(-c2ncn(/C=C(/Br)C(N)=O)n2)c1.Cc1cc(C)cc(-c2ncn(/C=C(\C(N)=O)c3ccc(Cl)nc3)n2)c1.OB(O)c1ccc(Cl)nc1
InChIInChI=1S/C18H16ClN5O.C13H13BrN4O.C5H5BClNO2/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;1-8-3-9(2)5-10(4-8)13-16-7-18(17-13)6-11(14)12(15)19;7-5-2-1-4(3-8-5)6(9)10/h3-10H,1-2H3,(H2,20,25);3-7H,1-2H3,(H2,15,19);1-3,9-10H/b15-9-;11-6+;
InChIKeySOGYIWYMDHAYPW-IQPQGEJGSA-N
MW832.36 g/mol
LogP4.75
Rot. Bonds8

About (E)-2-bromo-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(6-chloro-3-pyridinyl)boronic acid;(Z)-2-(6-chloro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide

(E)-2-bromo-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(6-chloro-3-pyridinyl)boronic acid;(Z)-2-(6-chloro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide (PubChem CID 160891108) has the molecular formula C36H34BBrCl2N10O4 and a molecular weight of 832.36 g/mol. Its IUPAC name is (E)-2-bromo-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(6-chloro-3-pyridinyl)boronic acid;(Z)-2-(6-chloro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-bromo-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(6-chloro-3-pyridinyl)boronic acid;(Z)-2-(6-chloro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide
PubChem CID160891108
Molecular FormulaC36H34BBrCl2N10O4
Molecular Weight832.36 g/mol
Exact Mass830.14
IUPAC Name(E)-2-bromo-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(6-chloro-3-pyridinyl)boronic acid;(Z)-2-(6-chloro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide
SMILESCc1cc(C)cc(-c2ncn(/C=C(/Br)C(N)=O)n2)c1.Cc1cc(C)cc(-c2ncn(/C=C(\C(N)=O)c3ccc(Cl)nc3)n2)c1.OB(O)c1ccc(Cl)nc1
InChIInChI=1S/C18H16ClN5O.C13H13BrN4O.C5H5BClNO2/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;1-8-3-9(2)5-10(4-8)13-16-7-18(17-13)6-11(14)12(15)19;7-5-2-1-4(3-8-5)6(9)10/h3-10H,1-2H3,(H2,20,25);3-7H,1-2H3,(H2,15,19);1-3,9-10H/b15-9-;11-6+;
InChIKeySOGYIWYMDHAYPW-IQPQGEJGSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-bromo-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(6-chloro-3-pyridinyl)boronic acid;(Z)-2-(6-chloro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide?
The IUPAC name of (E)-2-bromo-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(6-chloro-3-pyridinyl)boronic acid;(Z)-2-(6-chloro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide (CID 160891108) is (E)-2-bromo-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(6-chloro-3-pyridinyl)boronic acid;(Z)-2-(6-chloro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-bromo-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(6-chloro-3-pyridinyl)boronic acid;(Z)-2-(6-chloro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide?
The canonical SMILES for (E)-2-bromo-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(6-chloro-3-pyridinyl)boronic acid;(Z)-2-(6-chloro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide is Cc1cc(C)cc(-c2ncn(/C=C(/Br)C(N)=O)n2)c1.Cc1cc(C)cc(-c2ncn(/C=C(\C(N)=O)c3ccc(Cl)nc3)n2)c1.OB(O)c1ccc(Cl)nc1.
What is the InChIKey of (E)-2-bromo-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(6-chloro-3-pyridinyl)boronic acid;(Z)-2-(6-chloro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide?
The InChIKey is SOGYIWYMDHAYPW-IQPQGEJGSA-N. The full InChI is InChI=1S/C18H16ClN5O.C13H13BrN4O.C5H5BClNO2/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;1-8-3-9(2)5-10(4-8)13-16-7-18(17-13)6-11(14)12(15)19;7-5-2-1-4(3-8-5)6(9)10/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 (E)-2-bromo-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(6-chloro-3-pyridinyl)boronic acid;(Z)-2-(6-chloro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide?
(E)-2-bromo-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(6-chloro-3-pyridinyl)boronic acid;(Z)-2-(6-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 (E)-2-bromo-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(6-chloro-3-pyridinyl)boronic acid;(Z)-2-(6-chloro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide is sourced from PubChem (CID 160891108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).