4-bromo-2-[(Z)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]phenol

C11H11BrN4O — CID 135844835

IUPAC4-bromo-2-[(Z)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]phenol
SMILESCc1nnc(C)n1/N=C\c1cc(Br)ccc1O
InChIInChI=1S/C11H11BrN4O/c1-7-14-15-8(2)16(7)13-6-9-5-10(12)3-4-11(9)17/h3-6,17H,1-2H3/b13-6-
InChIKeyAVBPKESBYDKXKV-MLPAPPSSSA-N
MW295.14 g/mol
LogP2.25
Rot. Bonds2

About 4-bromo-2-[(Z)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]phenol

4-bromo-2-[(Z)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]phenol (PubChem CID 135844835) has the molecular formula C11H11BrN4O and a molecular weight of 295.14 g/mol. Its IUPAC name is 4-bromo-2-[(Z)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[(Z)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]phenol
PubChem CID135844835
Molecular FormulaC11H11BrN4O
Molecular Weight295.14 g/mol
Exact Mass294.01
IUPAC Name4-bromo-2-[(Z)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]phenol
SMILESCc1nnc(C)n1/N=C\c1cc(Br)ccc1O
InChIInChI=1S/C11H11BrN4O/c1-7-14-15-8(2)16(7)13-6-9-5-10(12)3-4-11(9)17/h3-6,17H,1-2H3/b13-6-
InChIKeyAVBPKESBYDKXKV-MLPAPPSSSA-N
XLogP2.25
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.14
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-methyl-6-phenyl-1,2,4-triazin-5-one
CID 135885808
4-bromo-2-[(Z)-carbazol-9-yliminomethyl]phenol
CID 136846388
4-bromo-2-[(E)-[4-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]piperazin-1-yl]iminomethyl]phenol
CID 136766508
4-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 1401365
4-bromo-2-[(4-methyl-2-propan-2-ylimino-1,3-thiazol-3-yl)iminomethyl]phenol
CID 135845894
4-bromo-2-[[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)hydrazinylidene]methyl]phenol
CID 5294949
4-bromo-2-[(E)-[(2R,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]phenol
CID 135692380
4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
CID 135650865
4-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
CID 1389832
4-bromo-2-[(4-bromo-2-methylphenyl)iminomethyl]phenol
CID 135657405
4-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-butyl-1H-1,2,4-triazole-5-thione
CID 136920950
4-bromo-2-[(Z)-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]phenol
CID 136847270

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(Z)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]phenol?
The IUPAC name of 4-bromo-2-[(Z)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]phenol (CID 135844835) is 4-bromo-2-[(Z)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]phenol.
What is the SMILES notation for 4-bromo-2-[(Z)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]phenol?
The canonical SMILES for 4-bromo-2-[(Z)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]phenol is Cc1nnc(C)n1/N=C\c1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[(Z)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]phenol?
The InChIKey is AVBPKESBYDKXKV-MLPAPPSSSA-N. The full InChI is InChI=1S/C11H11BrN4O/c1-7-14-15-8(2)16(7)13-6-9-5-10(12)3-4-11(9)17/h3-6,17H,1-2H3/b13-6-.
What are the key properties of 4-bromo-2-[(Z)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]phenol?
4-bromo-2-[(Z)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]phenol has a molecular weight of 295.14 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(Z)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]phenol is sourced from PubChem (CID 135844835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).