(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N'-quinoxalin-2-ylprop-2-enehydrazide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;quinoxalin-2-ylmethanamine

C43H38F3N13O3 — CID 157144937

About (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N'-quinoxalin-2-ylprop-2-enehydrazide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;quinoxalin-2-ylmethanamine

(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N'-quinoxalin-2-ylprop-2-enehydrazide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;quinoxalin-2-ylmethanamine (PubChem CID 157144937) has the molecular formula C43H38F3N13O3 and a molecular weight of 841.86 g/mol. Its IUPAC name is (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N'-quinoxalin-2-ylprop-2-enehydrazide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;quinoxalin-2-ylmethanamine.

Molecular Properties

• Compound Name: (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N'-quinoxalin-2-ylprop-2-enehydrazide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;quinoxalin-2-ylmethanamine
• PubChem CID: 157144937
• Molecular Formula: C43H38F3N13O3
• Molecular Weight: 841.86 g/mol
• Exact Mass: 841.32
• IUPAC Name: (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N'-quinoxalin-2-ylprop-2-enehydrazide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;quinoxalin-2-ylmethanamine
• SMILES: Cc1cc(-c2ncn(/C=C\C(=O)O)n2)cc(C(F)(F)F)c1.Cc1cc(C)cc(-c2ncn(/C=C\C(=O)NNc3cnc4ccccc4n3)n2)c1.NCc1cnc2ccccc2n1
• InChI: InChI=1S/C21H19N7O.C13H10F3N3O2.C9H9N3/c1-14-9-15(2)11-16(10-14)21-23-13-28(27-21)8-7-20(29)26-25-19-12-22-17-5-3-4-6-18(17)24-19;1-8-4-9(6-10(5-8)13(14,15)16)12-17-7-19(18-12)3-2-11(20)21;10-5-7-6-11-8-3-1-2-4-9(8)12-7/h3-13H,1-2H3,(H,24,25)(H,26,29);2-7H,1H3,(H,20,21);1-4,6H,5,10H2/b8-7-;3-2-
• InChIKey: AKPFGIRYMUSYKO-PNXUJIBVSA-N
• XLogP: 7.04
• TPSA: 217.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	841.86
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N'-quinoxalin-2-ylprop-2-enehydrazide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;quinoxalin-2-ylmethanamine?

The IUPAC name of (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N'-quinoxalin-2-ylprop-2-enehydrazide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;quinoxalin-2-ylmethanamine (CID 157144937) is (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N'-quinoxalin-2-ylprop-2-enehydrazide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;quinoxalin-2-ylmethanamine.

What is the SMILES notation for (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N'-quinoxalin-2-ylprop-2-enehydrazide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;quinoxalin-2-ylmethanamine?

The canonical SMILES for (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N'-quinoxalin-2-ylprop-2-enehydrazide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;quinoxalin-2-ylmethanamine is Cc1cc(-c2ncn(/C=C\C(=O)O)n2)cc(C(F)(F)F)c1.Cc1cc(C)cc(-c2ncn(/C=C\C(=O)NNc3cnc4ccccc4n3)n2)c1.NCc1cnc2ccccc2n1.

What is the InChIKey of (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N'-quinoxalin-2-ylprop-2-enehydrazide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;quinoxalin-2-ylmethanamine?

The InChIKey is AKPFGIRYMUSYKO-PNXUJIBVSA-N. The full InChI is InChI=1S/C21H19N7O.C13H10F3N3O2.C9H9N3/c1-14-9-15(2)11-16(10-14)21-23-13-28(27-21)8-7-20(29)26-25-19-12-22-17-5-3-4-6-18(17)24-19;1-8-4-9(6-10(5-8)13(14,15)16)12-17-7-19(18-12)3-2-11(20)21;10-5-7-6-11-8-3-1-2-4-9(8)12-7/h3-13H,1-2H3,(H,24,25)(H,26,29);2-7H,1H3,(H,20,21);1-4,6H,5,10H2/b8-7-;3-2-;.

What are the key properties of (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N'-quinoxalin-2-ylprop-2-enehydrazide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;quinoxalin-2-ylmethanamine?

(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N'-quinoxalin-2-ylprop-2-enehydrazide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;quinoxalin-2-ylmethanamine has a molecular weight of 841.86 g/mol, XLogP of 7.04, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N'-quinoxalin-2-ylprop-2-enehydrazide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;quinoxalin-2-ylmethanamine is sourced from PubChem (CID 157144937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).