(E,2E)-4-(4-chlorophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)hydrazinylidene]but-3-enoic acid

C25H18ClN5O2 — CID 139228429

IUPAC(E,2E)-4-(4-chlorophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)hydrazinylidene]but-3-enoic acid
SMILESO=C(O)C(/C=C/c1ccc(Cl)cc1)=N/Nc1nnc(-c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C25H18ClN5O2/c26-20-14-11-17(12-15-20)13-16-21(24(32)33)28-30-25-27-22(18-7-3-1-4-8-18)23(29-31-25)19-9-5-2-6-10-19/h1-16H,(H,32,33)(H,27,30,31)/b16-13+,28-21+
InChIKeyDWRZPBVGPMPCOR-DFQNUQAKSA-N
MW455.91 g/mol
LogP5.42
Rot. Bonds7

About (E,2E)-4-(4-chlorophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)hydrazinylidene]but-3-enoic acid

(E,2E)-4-(4-chlorophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)hydrazinylidene]but-3-enoic acid (PubChem CID 139228429) has the molecular formula C25H18ClN5O2 and a molecular weight of 455.91 g/mol. Its IUPAC name is (E,2E)-4-(4-chlorophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)hydrazinylidene]but-3-enoic acid.

Molecular Properties

Compound Name(E,2E)-4-(4-chlorophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)hydrazinylidene]but-3-enoic acid
PubChem CID139228429
Molecular FormulaC25H18ClN5O2
Molecular Weight455.91 g/mol
Exact Mass455.11
IUPAC Name(E,2E)-4-(4-chlorophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)hydrazinylidene]but-3-enoic acid
SMILESO=C(O)C(/C=C/c1ccc(Cl)cc1)=N/Nc1nnc(-c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C25H18ClN5O2/c26-20-14-11-17(12-15-20)13-16-21(24(32)33)28-30-25-27-22(18-7-3-1-4-8-18)23(29-31-25)19-9-5-2-6-10-19/h1-16H,(H,32,33)(H,27,30,31)/b16-13+,28-21+
InChIKeyDWRZPBVGPMPCOR-DFQNUQAKSA-N
XLogP5.42
TPSA100.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.91
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,2E)-4-(4-chlorophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)hydrazinylidene]but-3-enoic acid?
The IUPAC name of (E,2E)-4-(4-chlorophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)hydrazinylidene]but-3-enoic acid (CID 139228429) is (E,2E)-4-(4-chlorophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)hydrazinylidene]but-3-enoic acid.
What is the SMILES notation for (E,2E)-4-(4-chlorophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)hydrazinylidene]but-3-enoic acid?
The canonical SMILES for (E,2E)-4-(4-chlorophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)hydrazinylidene]but-3-enoic acid is O=C(O)C(/C=C/c1ccc(Cl)cc1)=N/Nc1nnc(-c2ccccc2)c(-c2ccccc2)n1.
What is the InChIKey of (E,2E)-4-(4-chlorophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)hydrazinylidene]but-3-enoic acid?
The InChIKey is DWRZPBVGPMPCOR-DFQNUQAKSA-N. The full InChI is InChI=1S/C25H18ClN5O2/c26-20-14-11-17(12-15-20)13-16-21(24(32)33)28-30-25-27-22(18-7-3-1-4-8-18)23(29-31-25)19-9-5-2-6-10-19/h1-16H,(H,32,33)(H,27,30,31)/b16-13+,28-21+.
What are the key properties of (E,2E)-4-(4-chlorophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)hydrazinylidene]but-3-enoic acid?
(E,2E)-4-(4-chlorophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)hydrazinylidene]but-3-enoic acid has a molecular weight of 455.91 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2E)-4-(4-chlorophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)hydrazinylidene]but-3-enoic acid is sourced from PubChem (CID 139228429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).