5-bromo-2-hydroxy-N-[[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methylideneamino]benzamide

C18H15BrN6O5 — CID 4198817

IUPAC5-bromo-2-hydroxy-N-[[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methylideneamino]benzamide
SMILESCOc1ccc(C=NNC(=O)c2cc(Br)ccc2O)cc1Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C18H15BrN6O5/c1-30-16-5-2-11(6-12(16)9-24-10-20-18(23-24)25(28)29)8-21-22-17(27)14-7-13(19)3-4-15(14)26/h2-8,10,26H,9H2,1H3,(H,22,27)
InChIKeyKQDYPLGPRMJHAM-UHFFFAOYSA-N
MW475.26 g/mol
LogP2.48
Rot. Bonds7

About 5-bromo-2-hydroxy-N-[[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methylideneamino]benzamide

5-bromo-2-hydroxy-N-[[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methylideneamino]benzamide (PubChem CID 4198817) has the molecular formula C18H15BrN6O5 and a molecular weight of 475.26 g/mol. Its IUPAC name is 5-bromo-2-hydroxy-N-[[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name5-bromo-2-hydroxy-N-[[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methylideneamino]benzamide
PubChem CID4198817
Molecular FormulaC18H15BrN6O5
Molecular Weight475.26 g/mol
Exact Mass474.03
IUPAC Name5-bromo-2-hydroxy-N-[[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methylideneamino]benzamide
SMILESCOc1ccc(C=NNC(=O)c2cc(Br)ccc2O)cc1Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C18H15BrN6O5/c1-30-16-5-2-11(6-12(16)9-24-10-20-18(23-24)25(28)29)8-21-22-17(27)14-7-13(19)3-4-15(14)26/h2-8,10,26H,9H2,1H3,(H,22,27)
InChIKeyKQDYPLGPRMJHAM-UHFFFAOYSA-N
XLogP2.48
TPSA144.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.26
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2,6-dihydroxy-4-[[(E)-[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methylideneamino]carbamoyl]phenolate
CID 59286427
N-[(Z)-[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6264010
5-bromo-2-hydroxy-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 136843544
N-[(E)-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-hydroxybenzamide
CID 46496630
ethyl 2-[5-[(Z)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 126217235
N-hydroxy-1-[[2-methoxy-5-[[(3,4,5-trihydroxybenzoyl)hydrazinylidene]methyl]phenyl]methyl]-1,2,4-triazol-3-amine oxide
CID 163160801
methyl (E)-2-cyano-3-[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]prop-2-enoate
CID 6210241
5-bromo-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-prop-2-enoxybenzamide
CID 3656361
N-[(Z)-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-hydroxybenzamide
CID 5454100
5-bromo-2-hydroxy-N-[(Z)-[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126072144
3,4,5-trihydroxy-N-[(E)-[4-methoxy-3-[(5-nitro-1,3-dihydro-1,2,4-triazol-2-yl)methyl]phenyl]methylideneamino]benzamide
CID 118491438
[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]urea
CID 168532467

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-hydroxy-N-[[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methylideneamino]benzamide?
The IUPAC name of 5-bromo-2-hydroxy-N-[[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methylideneamino]benzamide (CID 4198817) is 5-bromo-2-hydroxy-N-[[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methylideneamino]benzamide.
What is the SMILES notation for 5-bromo-2-hydroxy-N-[[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methylideneamino]benzamide?
The canonical SMILES for 5-bromo-2-hydroxy-N-[[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methylideneamino]benzamide is COc1ccc(C=NNC(=O)c2cc(Br)ccc2O)cc1Cn1cnc([N+](=O)[O-])n1.
What is the InChIKey of 5-bromo-2-hydroxy-N-[[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methylideneamino]benzamide?
The InChIKey is KQDYPLGPRMJHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN6O5/c1-30-16-5-2-11(6-12(16)9-24-10-20-18(23-24)25(28)29)8-21-22-17(27)14-7-13(19)3-4-15(14)26/h2-8,10,26H,9H2,1H3,(H,22,27).
What are the key properties of 5-bromo-2-hydroxy-N-[[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methylideneamino]benzamide?
5-bromo-2-hydroxy-N-[[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methylideneamino]benzamide has a molecular weight of 475.26 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-hydroxy-N-[[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 4198817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).