N-[(E)-benzylideneamino]-4-[1-[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethyl]-3-methyl-5-oxo-1,2,4-triazol-4-yl]benzamide

C26H23N7O3 — CID 155541386

IUPACN-[(E)-benzylideneamino]-4-[1-[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethyl]-3-methyl-5-oxo-1,2,4-triazol-4-yl]benzamide
SMILESCc1nn(CC(=O)N/N=C/c2ccccc2)c(=O)n1-c1ccc(C(=O)N/N=C/c2ccccc2)cc1
InChIInChI=1S/C26H23N7O3/c1-19-31-32(18-24(34)29-27-16-20-8-4-2-5-9-20)26(36)33(19)23-14-12-22(13-15-23)25(35)30-28-17-21-10-6-3-7-11-21/h2-17H,18H2,1H3,(H,29,34)(H,30,35)/b27-16+,28-17+
InChIKeyUUXGUHRRRWGLJM-ODBZBXGJSA-N
MW481.52 g/mol
LogP2.26
Rot. Bonds8

About N-[(E)-benzylideneamino]-4-[1-[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethyl]-3-methyl-5-oxo-1,2,4-triazol-4-yl]benzamide

N-[(E)-benzylideneamino]-4-[1-[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethyl]-3-methyl-5-oxo-1,2,4-triazol-4-yl]benzamide (PubChem CID 155541386) has the molecular formula C26H23N7O3 and a molecular weight of 481.52 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-4-[1-[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethyl]-3-methyl-5-oxo-1,2,4-triazol-4-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-benzylideneamino]-4-[1-[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethyl]-3-methyl-5-oxo-1,2,4-triazol-4-yl]benzamide
PubChem CID155541386
Molecular FormulaC26H23N7O3
Molecular Weight481.52 g/mol
Exact Mass481.19
IUPAC NameN-[(E)-benzylideneamino]-4-[1-[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethyl]-3-methyl-5-oxo-1,2,4-triazol-4-yl]benzamide
SMILESCc1nn(CC(=O)N/N=C/c2ccccc2)c(=O)n1-c1ccc(C(=O)N/N=C/c2ccccc2)cc1
InChIInChI=1S/C26H23N7O3/c1-19-31-32(18-24(34)29-27-16-20-8-4-2-5-9-20)26(36)33(19)23-14-12-22(13-15-23)25(35)30-28-17-21-10-6-3-7-11-21/h2-17H,18H2,1H3,(H,29,34)(H,30,35)/b27-16+,28-17+
InChIKeyUUXGUHRRRWGLJM-ODBZBXGJSA-N
XLogP2.26
TPSA122.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 N-[(E)-benzylideneamino]-4-[1-[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethyl]-3-methyl-5-oxo-1,2,4-triazol-4-yl]benzamide?
The IUPAC name of N-[(E)-benzylideneamino]-4-[1-[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethyl]-3-methyl-5-oxo-1,2,4-triazol-4-yl]benzamide (CID 155541386) is N-[(E)-benzylideneamino]-4-[1-[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethyl]-3-methyl-5-oxo-1,2,4-triazol-4-yl]benzamide.
What is the SMILES notation for N-[(E)-benzylideneamino]-4-[1-[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethyl]-3-methyl-5-oxo-1,2,4-triazol-4-yl]benzamide?
The canonical SMILES for N-[(E)-benzylideneamino]-4-[1-[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethyl]-3-methyl-5-oxo-1,2,4-triazol-4-yl]benzamide is Cc1nn(CC(=O)N/N=C/c2ccccc2)c(=O)n1-c1ccc(C(=O)N/N=C/c2ccccc2)cc1.
What is the InChIKey of N-[(E)-benzylideneamino]-4-[1-[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethyl]-3-methyl-5-oxo-1,2,4-triazol-4-yl]benzamide?
The InChIKey is UUXGUHRRRWGLJM-ODBZBXGJSA-N. The full InChI is InChI=1S/C26H23N7O3/c1-19-31-32(18-24(34)29-27-16-20-8-4-2-5-9-20)26(36)33(19)23-14-12-22(13-15-23)25(35)30-28-17-21-10-6-3-7-11-21/h2-17H,18H2,1H3,(H,29,34)(H,30,35)/b27-16+,28-17+.
What are the key properties of N-[(E)-benzylideneamino]-4-[1-[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethyl]-3-methyl-5-oxo-1,2,4-triazol-4-yl]benzamide?
N-[(E)-benzylideneamino]-4-[1-[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethyl]-3-methyl-5-oxo-1,2,4-triazol-4-yl]benzamide has a molecular weight of 481.52 g/mol, XLogP of 2.26, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-benzylideneamino]-4-[1-[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethyl]-3-methyl-5-oxo-1,2,4-triazol-4-yl]benzamide is sourced from PubChem (CID 155541386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).