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

C15H14Cl2N6O — CID 135526513

IUPAC2,4-dichloro-6-[(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(Cl)cc(Cl)c2O)n1
InChIInChI=1S/C15H14Cl2N6O/c1-8-4-9(2)22(21-8)15-20-19-10(3)23(15)18-7-11-5-12(16)6-13(17)14(11)24/h4-7,24H,1-3H3/b18-7+
InChIKeyCLIKVXLRRMBSTQ-CNHKJKLMSA-N
MW365.22 g/mol
LogP3.28
Rot. Bonds3

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

2,4-dichloro-6-[(E)-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]iminomethyl]phenol (PubChem CID 135526513) has the molecular formula C15H14Cl2N6O and a molecular weight of 365.22 g/mol. Its IUPAC name is 2,4-dichloro-6-[(E)-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]iminomethyl]phenol.

Molecular Properties

Compound Name2,4-dichloro-6-[(E)-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]iminomethyl]phenol
PubChem CID135526513
Molecular FormulaC15H14Cl2N6O
Molecular Weight365.22 g/mol
Exact Mass364.06
IUPAC Name2,4-dichloro-6-[(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(Cl)cc(Cl)c2O)n1
InChIInChI=1S/C15H14Cl2N6O/c1-8-4-9(2)22(21-8)15-20-19-10(3)23(15)18-7-11-5-12(16)6-13(17)14(11)24/h4-7,24H,1-3H3/b18-7+
InChIKeyCLIKVXLRRMBSTQ-CNHKJKLMSA-N
XLogP3.28
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.22
LogP ≤ 53.28
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 2,4-dichloro-6-[(E)-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]iminomethyl]phenol?
The IUPAC name of 2,4-dichloro-6-[(E)-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]iminomethyl]phenol (CID 135526513) is 2,4-dichloro-6-[(E)-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]iminomethyl]phenol.
What is the SMILES notation for 2,4-dichloro-6-[(E)-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]iminomethyl]phenol?
The canonical SMILES for 2,4-dichloro-6-[(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(Cl)cc(Cl)c2O)n1.
What is the InChIKey of 2,4-dichloro-6-[(E)-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]iminomethyl]phenol?
The InChIKey is CLIKVXLRRMBSTQ-CNHKJKLMSA-N. The full InChI is InChI=1S/C15H14Cl2N6O/c1-8-4-9(2)22(21-8)15-20-19-10(3)23(15)18-7-11-5-12(16)6-13(17)14(11)24/h4-7,24H,1-3H3/b18-7+.
What are the key properties of 2,4-dichloro-6-[(E)-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]iminomethyl]phenol?
2,4-dichloro-6-[(E)-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]iminomethyl]phenol has a molecular weight of 365.22 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-[(E)-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]iminomethyl]phenol is sourced from PubChem (CID 135526513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).