5-bromo-2-[4-[3-[6-[(Z)-dimethylaminomethylideneamino]-2-pyridinyl]-1,2,4-triazol-4-yl]butoxy]benzoic acid

C21H23BrN6O3 — CID 153284369

IUPAC5-bromo-2-[4-[3-[6-[(Z)-dimethylaminomethylideneamino]-2-pyridinyl]-1,2,4-triazol-4-yl]butoxy]benzoic acid
SMILESCN(C)/C=N\c1cccc(-c2nncn2CCCCOc2ccc(Br)cc2C(=O)O)n1
InChIInChI=1S/C21H23BrN6O3/c1-27(2)13-23-19-7-5-6-17(25-19)20-26-24-14-28(20)10-3-4-11-31-18-9-8-15(22)12-16(18)21(29)30/h5-9,12-14H,3-4,10-11H2,1-2H3,(H,29,30)/b23-13-
InChIKeyDILUMLXTZWALLK-QRVIBDJDSA-N
MW487.36 g/mol
LogP3.88
Rot. Bonds10

About 5-bromo-2-[4-[3-[6-[(Z)-dimethylaminomethylideneamino]-2-pyridinyl]-1,2,4-triazol-4-yl]butoxy]benzoic acid

5-bromo-2-[4-[3-[6-[(Z)-dimethylaminomethylideneamino]-2-pyridinyl]-1,2,4-triazol-4-yl]butoxy]benzoic acid (PubChem CID 153284369) has the molecular formula C21H23BrN6O3 and a molecular weight of 487.36 g/mol. Its IUPAC name is 5-bromo-2-[4-[3-[6-[(Z)-dimethylaminomethylideneamino]-2-pyridinyl]-1,2,4-triazol-4-yl]butoxy]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[4-[3-[6-[(Z)-dimethylaminomethylideneamino]-2-pyridinyl]-1,2,4-triazol-4-yl]butoxy]benzoic acid
PubChem CID153284369
Molecular FormulaC21H23BrN6O3
Molecular Weight487.36 g/mol
Exact Mass486.10
IUPAC Name5-bromo-2-[4-[3-[6-[(Z)-dimethylaminomethylideneamino]-2-pyridinyl]-1,2,4-triazol-4-yl]butoxy]benzoic acid
SMILESCN(C)/C=N\c1cccc(-c2nncn2CCCCOc2ccc(Br)cc2C(=O)O)n1
InChIInChI=1S/C21H23BrN6O3/c1-27(2)13-23-19-7-5-6-17(25-19)20-26-24-14-28(20)10-3-4-11-31-18-9-8-15(22)12-16(18)21(29)30/h5-9,12-14H,3-4,10-11H2,1-2H3,(H,29,30)/b23-13-
InChIKeyDILUMLXTZWALLK-QRVIBDJDSA-N
XLogP3.88
TPSA105.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.36
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-chlorobenzoate
CID 138458879
methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-(trifluoromethyl)benzoate
CID 138458567
5-bromo-2-nonoxybenzoic acid
CID 43129492
5-bromo-2-[3-(dimethylamino)-3-oxopropoxy]benzoic acid
CID 54879103
5-bromo-2-(2-imidazol-1-ylethoxy)benzoic acid
CID 28981316
5-bromo-2-[(1-methyltriazol-4-yl)methoxy]benzoic acid
CID 113437332
5-bromo-2-[2-(2-propan-2-ylphenoxy)ethoxy]benzoic acid
CID 22683649
5-bromo-2-[(6-methoxy-2-pyridinyl)methoxy]benzoic acid
CID 63984897
5-bromo-2-(2-phenylethoxy)benzoic acid
CID 16641240
5-bromo-2-(2-ethoxyethoxy)benzoic acid
CID 43387801
5-bromo-2-[3-(ethylamino)-3-oxopropoxy]benzoic acid
CID 62326683
5-bromo-2-(2-methylprop-2-enoxy)benzoic acid
CID 103604045

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[4-[3-[6-[(Z)-dimethylaminomethylideneamino]-2-pyridinyl]-1,2,4-triazol-4-yl]butoxy]benzoic acid?
The IUPAC name of 5-bromo-2-[4-[3-[6-[(Z)-dimethylaminomethylideneamino]-2-pyridinyl]-1,2,4-triazol-4-yl]butoxy]benzoic acid (CID 153284369) is 5-bromo-2-[4-[3-[6-[(Z)-dimethylaminomethylideneamino]-2-pyridinyl]-1,2,4-triazol-4-yl]butoxy]benzoic acid.
What is the SMILES notation for 5-bromo-2-[4-[3-[6-[(Z)-dimethylaminomethylideneamino]-2-pyridinyl]-1,2,4-triazol-4-yl]butoxy]benzoic acid?
The canonical SMILES for 5-bromo-2-[4-[3-[6-[(Z)-dimethylaminomethylideneamino]-2-pyridinyl]-1,2,4-triazol-4-yl]butoxy]benzoic acid is CN(C)/C=N\c1cccc(-c2nncn2CCCCOc2ccc(Br)cc2C(=O)O)n1.
What is the InChIKey of 5-bromo-2-[4-[3-[6-[(Z)-dimethylaminomethylideneamino]-2-pyridinyl]-1,2,4-triazol-4-yl]butoxy]benzoic acid?
The InChIKey is DILUMLXTZWALLK-QRVIBDJDSA-N. The full InChI is InChI=1S/C21H23BrN6O3/c1-27(2)13-23-19-7-5-6-17(25-19)20-26-24-14-28(20)10-3-4-11-31-18-9-8-15(22)12-16(18)21(29)30/h5-9,12-14H,3-4,10-11H2,1-2H3,(H,29,30)/b23-13-.
What are the key properties of 5-bromo-2-[4-[3-[6-[(Z)-dimethylaminomethylideneamino]-2-pyridinyl]-1,2,4-triazol-4-yl]butoxy]benzoic acid?
5-bromo-2-[4-[3-[6-[(Z)-dimethylaminomethylideneamino]-2-pyridinyl]-1,2,4-triazol-4-yl]butoxy]benzoic acid has a molecular weight of 487.36 g/mol, XLogP of 3.88, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[4-[3-[6-[(Z)-dimethylaminomethylideneamino]-2-pyridinyl]-1,2,4-triazol-4-yl]butoxy]benzoic acid is sourced from PubChem (CID 153284369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).