2-bromo-4-chloro-6-[[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]iminomethyl]phenol

C15H14BrClN6O — CID 1366892

IUPAC2-bromo-4-chloro-6-[[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]iminomethyl]phenol
SMILESCc1cc(C)n(-c2nnc(C)n2N=Cc2cc(Cl)cc(Br)c2O)n1
InChIInChI=1S/C15H14BrClN6O/c1-8-4-9(2)22(21-8)15-20-19-10(3)23(15)18-7-11-5-12(17)6-13(16)14(11)24/h4-7,24H,1-3H3
InChIKeyKDCKYKDYZDXZHG-UHFFFAOYSA-N
MW409.68 g/mol
LogP3.39
Rot. Bonds3

About 2-bromo-4-chloro-6-[[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]iminomethyl]phenol

2-bromo-4-chloro-6-[[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]iminomethyl]phenol (PubChem CID 1366892) has the molecular formula C15H14BrClN6O and a molecular weight of 409.68 g/mol. Its IUPAC name is 2-bromo-4-chloro-6-[[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]iminomethyl]phenol.

Molecular Properties

Compound Name2-bromo-4-chloro-6-[[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]iminomethyl]phenol
PubChem CID1366892
Molecular FormulaC15H14BrClN6O
Molecular Weight409.68 g/mol
Exact Mass408.01
IUPAC Name2-bromo-4-chloro-6-[[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]iminomethyl]phenol
SMILESCc1cc(C)n(-c2nnc(C)n2N=Cc2cc(Cl)cc(Br)c2O)n1
InChIInChI=1S/C15H14BrClN6O/c1-8-4-9(2)22(21-8)15-20-19-10(3)23(15)18-7-11-5-12(17)6-13(16)14(11)24/h4-7,24H,1-3H3
InChIKeyKDCKYKDYZDXZHG-UHFFFAOYSA-N
XLogP3.39
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.68
LogP ≤ 53.39
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 2-bromo-4-chloro-6-[[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]iminomethyl]phenol?
The IUPAC name of 2-bromo-4-chloro-6-[[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]iminomethyl]phenol (CID 1366892) is 2-bromo-4-chloro-6-[[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]iminomethyl]phenol.
What is the SMILES notation for 2-bromo-4-chloro-6-[[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]iminomethyl]phenol?
The canonical SMILES for 2-bromo-4-chloro-6-[[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]iminomethyl]phenol is Cc1cc(C)n(-c2nnc(C)n2N=Cc2cc(Cl)cc(Br)c2O)n1.
What is the InChIKey of 2-bromo-4-chloro-6-[[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]iminomethyl]phenol?
The InChIKey is KDCKYKDYZDXZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClN6O/c1-8-4-9(2)22(21-8)15-20-19-10(3)23(15)18-7-11-5-12(17)6-13(16)14(11)24/h4-7,24H,1-3H3.
What are the key properties of 2-bromo-4-chloro-6-[[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]iminomethyl]phenol?
2-bromo-4-chloro-6-[[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]iminomethyl]phenol has a molecular weight of 409.68 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-chloro-6-[[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]iminomethyl]phenol is sourced from PubChem (CID 1366892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).