N-[(E)-(3-bromophenyl)methylideneamino]-4-[1-[2-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-methyl-5-oxo-1,2,4-triazol-4-yl]benzamide

C26H21Br2N7O3 — CID 155552824

IUPACN-[(E)-(3-bromophenyl)methylideneamino]-4-[1-[2-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-methyl-5-oxo-1,2,4-triazol-4-yl]benzamide
SMILESCc1nn(CC(=O)N/N=C/c2cccc(Br)c2)c(=O)n1-c1ccc(C(=O)N/N=C/c2cccc(Br)c2)cc1
InChIInChI=1S/C26H21Br2N7O3/c1-17-33-34(16-24(36)31-29-14-18-4-2-6-21(27)12-18)26(38)35(17)23-10-8-20(9-11-23)25(37)32-30-15-19-5-3-7-22(28)13-19/h2-15H,16H2,1H3,(H,31,36)(H,32,37)/b29-14+,30-15+
InChIKeyMEJIZAOYTQIGPW-VMTVTTGYSA-N
MW639.31 g/mol
LogP3.78
Rot. Bonds8

About N-[(E)-(3-bromophenyl)methylideneamino]-4-[1-[2-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-methyl-5-oxo-1,2,4-triazol-4-yl]benzamide

N-[(E)-(3-bromophenyl)methylideneamino]-4-[1-[2-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-methyl-5-oxo-1,2,4-triazol-4-yl]benzamide (PubChem CID 155552824) has the molecular formula C26H21Br2N7O3 and a molecular weight of 639.31 g/mol. Its IUPAC name is N-[(E)-(3-bromophenyl)methylideneamino]-4-[1-[2-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-methyl-5-oxo-1,2,4-triazol-4-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-(3-bromophenyl)methylideneamino]-4-[1-[2-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-methyl-5-oxo-1,2,4-triazol-4-yl]benzamide
PubChem CID155552824
Molecular FormulaC26H21Br2N7O3
Molecular Weight639.31 g/mol
Exact Mass637.01
IUPAC NameN-[(E)-(3-bromophenyl)methylideneamino]-4-[1-[2-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-methyl-5-oxo-1,2,4-triazol-4-yl]benzamide
SMILESCc1nn(CC(=O)N/N=C/c2cccc(Br)c2)c(=O)n1-c1ccc(C(=O)N/N=C/c2cccc(Br)c2)cc1
InChIInChI=1S/C26H21Br2N7O3/c1-17-33-34(16-24(36)31-29-14-18-4-2-6-21(27)12-18)26(38)35(17)23-10-8-20(9-11-23)25(37)32-30-15-19-5-3-7-22(28)13-19/h2-15H,16H2,1H3,(H,31,36)(H,32,37)/b29-14+,30-15+
InChIKeyMEJIZAOYTQIGPW-VMTVTTGYSA-N
XLogP3.78
TPSA122.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.31
LogP ≤ 53.78
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)-(3-bromophenyl)methylideneamino]-4-[1-[2-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-methyl-5-oxo-1,2,4-triazol-4-yl]benzamide?
The IUPAC name of N-[(E)-(3-bromophenyl)methylideneamino]-4-[1-[2-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-methyl-5-oxo-1,2,4-triazol-4-yl]benzamide (CID 155552824) is N-[(E)-(3-bromophenyl)methylideneamino]-4-[1-[2-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-methyl-5-oxo-1,2,4-triazol-4-yl]benzamide.
What is the SMILES notation for N-[(E)-(3-bromophenyl)methylideneamino]-4-[1-[2-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-methyl-5-oxo-1,2,4-triazol-4-yl]benzamide?
The canonical SMILES for N-[(E)-(3-bromophenyl)methylideneamino]-4-[1-[2-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-methyl-5-oxo-1,2,4-triazol-4-yl]benzamide is Cc1nn(CC(=O)N/N=C/c2cccc(Br)c2)c(=O)n1-c1ccc(C(=O)N/N=C/c2cccc(Br)c2)cc1.
What is the InChIKey of N-[(E)-(3-bromophenyl)methylideneamino]-4-[1-[2-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-methyl-5-oxo-1,2,4-triazol-4-yl]benzamide?
The InChIKey is MEJIZAOYTQIGPW-VMTVTTGYSA-N. The full InChI is InChI=1S/C26H21Br2N7O3/c1-17-33-34(16-24(36)31-29-14-18-4-2-6-21(27)12-18)26(38)35(17)23-10-8-20(9-11-23)25(37)32-30-15-19-5-3-7-22(28)13-19/h2-15H,16H2,1H3,(H,31,36)(H,32,37)/b29-14+,30-15+.
What are the key properties of N-[(E)-(3-bromophenyl)methylideneamino]-4-[1-[2-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-methyl-5-oxo-1,2,4-triazol-4-yl]benzamide?
N-[(E)-(3-bromophenyl)methylideneamino]-4-[1-[2-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-methyl-5-oxo-1,2,4-triazol-4-yl]benzamide has a molecular weight of 639.31 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromophenyl)methylideneamino]-4-[1-[2-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-methyl-5-oxo-1,2,4-triazol-4-yl]benzamide is sourced from PubChem (CID 155552824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).