4-bromo-2-[(E)-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]iminomethyl]phenol

C15H15BrN6O — CID 135519181

IUPAC4-bromo-2-[(E)-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]iminomethyl]phenol
SMILESCc1cc(C)n(-c2nnc(C)n2/N=C/c2cc(Br)ccc2O)n1
InChIInChI=1S/C15H15BrN6O/c1-9-6-10(2)21(20-9)15-19-18-11(3)22(15)17-8-12-7-13(16)4-5-14(12)23/h4-8,23H,1-3H3/b17-8+
InChIKeyLKAHQMGPDKIEEJ-CAOOACKPSA-N
MW375.23 g/mol
LogP2.74
Rot. Bonds3

About 4-bromo-2-[(E)-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]iminomethyl]phenol

4-bromo-2-[(E)-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]iminomethyl]phenol (PubChem CID 135519181) has the molecular formula C15H15BrN6O and a molecular weight of 375.23 g/mol. Its IUPAC name is 4-bromo-2-[(E)-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]iminomethyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[(E)-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]iminomethyl]phenol
PubChem CID135519181
Molecular FormulaC15H15BrN6O
Molecular Weight375.23 g/mol
Exact Mass374.05
IUPAC Name4-bromo-2-[(E)-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]iminomethyl]phenol
SMILESCc1cc(C)n(-c2nnc(C)n2/N=C/c2cc(Br)ccc2O)n1
InChIInChI=1S/C15H15BrN6O/c1-9-6-10(2)21(20-9)15-19-18-11(3)22(15)17-8-12-7-13(16)4-5-14(12)23/h4-8,23H,1-3H3/b17-8+
InChIKeyLKAHQMGPDKIEEJ-CAOOACKPSA-N
XLogP2.74
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.23
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(E)-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]iminomethyl]phenol?
The IUPAC name of 4-bromo-2-[(E)-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]iminomethyl]phenol (CID 135519181) is 4-bromo-2-[(E)-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]iminomethyl]phenol.
What is the SMILES notation for 4-bromo-2-[(E)-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]iminomethyl]phenol?
The canonical SMILES for 4-bromo-2-[(E)-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]iminomethyl]phenol is Cc1cc(C)n(-c2nnc(C)n2/N=C/c2cc(Br)ccc2O)n1.
What is the InChIKey of 4-bromo-2-[(E)-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]iminomethyl]phenol?
The InChIKey is LKAHQMGPDKIEEJ-CAOOACKPSA-N. The full InChI is InChI=1S/C15H15BrN6O/c1-9-6-10(2)21(20-9)15-19-18-11(3)22(15)17-8-12-7-13(16)4-5-14(12)23/h4-8,23H,1-3H3/b17-8+.
What are the key properties of 4-bromo-2-[(E)-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]iminomethyl]phenol?
4-bromo-2-[(E)-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]iminomethyl]phenol has a molecular weight of 375.23 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(E)-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]iminomethyl]phenol is sourced from PubChem (CID 135519181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).