(Z)-1-[5-chloro-1-(2,5-dimethylphenyl)-3-methylpyrazol-4-yl]-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine

C21H19ClN6 — CID 9028333

IUPAC(Z)-1-[5-chloro-1-(2,5-dimethylphenyl)-3-methylpyrazol-4-yl]-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine
SMILESCc1ccc(C)c(-n2nc(C)c(/C=N\n3cnnc3-c3ccccc3)c2Cl)c1
InChIInChI=1S/C21H19ClN6/c1-14-9-10-15(2)19(11-14)28-20(22)18(16(3)26-28)12-24-27-13-23-25-21(27)17-7-5-4-6-8-17/h4-13H,1-3H3/b24-12-
InChIKeyWTAXPLWJUCXYQS-MSXFZWOLSA-N
MW390.88 g/mol
LogP4.59
Rot. Bonds4

About (Z)-1-[5-chloro-1-(2,5-dimethylphenyl)-3-methylpyrazol-4-yl]-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine

(Z)-1-[5-chloro-1-(2,5-dimethylphenyl)-3-methylpyrazol-4-yl]-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine (PubChem CID 9028333) has the molecular formula C21H19ClN6 and a molecular weight of 390.88 g/mol. Its IUPAC name is (Z)-1-[5-chloro-1-(2,5-dimethylphenyl)-3-methylpyrazol-4-yl]-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(Z)-1-[5-chloro-1-(2,5-dimethylphenyl)-3-methylpyrazol-4-yl]-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine
PubChem CID9028333
Molecular FormulaC21H19ClN6
Molecular Weight390.88 g/mol
Exact Mass390.14
IUPAC Name(Z)-1-[5-chloro-1-(2,5-dimethylphenyl)-3-methylpyrazol-4-yl]-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine
SMILESCc1ccc(C)c(-n2nc(C)c(/C=N\n3cnnc3-c3ccccc3)c2Cl)c1
InChIInChI=1S/C21H19ClN6/c1-14-9-10-15(2)19(11-14)28-20(22)18(16(3)26-28)12-24-27-13-23-25-21(27)17-7-5-4-6-8-17/h4-13H,1-3H3/b24-12-
InChIKeyWTAXPLWJUCXYQS-MSXFZWOLSA-N
XLogP4.59
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.88
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-[5-chloro-1-(2,5-dimethylphenyl)-3-methylpyrazol-4-yl]-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (Z)-1-[5-chloro-1-(2,5-dimethylphenyl)-3-methylpyrazol-4-yl]-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine (CID 9028333) is (Z)-1-[5-chloro-1-(2,5-dimethylphenyl)-3-methylpyrazol-4-yl]-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (Z)-1-[5-chloro-1-(2,5-dimethylphenyl)-3-methylpyrazol-4-yl]-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (Z)-1-[5-chloro-1-(2,5-dimethylphenyl)-3-methylpyrazol-4-yl]-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine is Cc1ccc(C)c(-n2nc(C)c(/C=N\n3cnnc3-c3ccccc3)c2Cl)c1.
What is the InChIKey of (Z)-1-[5-chloro-1-(2,5-dimethylphenyl)-3-methylpyrazol-4-yl]-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine?
The InChIKey is WTAXPLWJUCXYQS-MSXFZWOLSA-N. The full InChI is InChI=1S/C21H19ClN6/c1-14-9-10-15(2)19(11-14)28-20(22)18(16(3)26-28)12-24-27-13-23-25-21(27)17-7-5-4-6-8-17/h4-13H,1-3H3/b24-12-.
What are the key properties of (Z)-1-[5-chloro-1-(2,5-dimethylphenyl)-3-methylpyrazol-4-yl]-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine?
(Z)-1-[5-chloro-1-(2,5-dimethylphenyl)-3-methylpyrazol-4-yl]-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine has a molecular weight of 390.88 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[5-chloro-1-(2,5-dimethylphenyl)-3-methylpyrazol-4-yl]-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 9028333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).