(E)-1-(4-tert-butylphenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]methanimine

C19H24N6 — CID 45037734

IUPAC(E)-1-(4-tert-butylphenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]methanimine
SMILESCc1cc(C)n(-c2nnc(C)n2/N=C/c2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C19H24N6/c1-13-11-14(2)24(23-13)18-22-21-15(3)25(18)20-12-16-7-9-17(10-8-16)19(4,5)6/h7-12H,1-6H3/b20-12+
InChIKeyZWVOPTJTGXCHBL-UDWIEESQSA-N
MW336.44 g/mol
LogP3.57
Rot. Bonds3

About (E)-1-(4-tert-butylphenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]methanimine

(E)-1-(4-tert-butylphenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]methanimine (PubChem CID 45037734) has the molecular formula C19H24N6 and a molecular weight of 336.44 g/mol. Its IUPAC name is (E)-1-(4-tert-butylphenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]methanimine.

Molecular Properties

Compound Name(E)-1-(4-tert-butylphenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]methanimine
PubChem CID45037734
Molecular FormulaC19H24N6
Molecular Weight336.44 g/mol
Exact Mass336.21
IUPAC Name(E)-1-(4-tert-butylphenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]methanimine
SMILESCc1cc(C)n(-c2nnc(C)n2/N=C/c2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C19H24N6/c1-13-11-14(2)24(23-13)18-22-21-15(3)25(18)20-12-16-7-9-17(10-8-16)19(4,5)6/h7-12H,1-6H3/b20-12+
InChIKeyZWVOPTJTGXCHBL-UDWIEESQSA-N
XLogP3.57
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.57
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 (E)-1-(4-tert-butylphenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]methanimine?
The IUPAC name of (E)-1-(4-tert-butylphenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]methanimine (CID 45037734) is (E)-1-(4-tert-butylphenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]methanimine.
What is the SMILES notation for (E)-1-(4-tert-butylphenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]methanimine?
The canonical SMILES for (E)-1-(4-tert-butylphenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]methanimine is Cc1cc(C)n(-c2nnc(C)n2/N=C/c2ccc(C(C)(C)C)cc2)n1.
What is the InChIKey of (E)-1-(4-tert-butylphenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]methanimine?
The InChIKey is ZWVOPTJTGXCHBL-UDWIEESQSA-N. The full InChI is InChI=1S/C19H24N6/c1-13-11-14(2)24(23-13)18-22-21-15(3)25(18)20-12-16-7-9-17(10-8-16)19(4,5)6/h7-12H,1-6H3/b20-12+.
What are the key properties of (E)-1-(4-tert-butylphenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]methanimine?
(E)-1-(4-tert-butylphenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]methanimine has a molecular weight of 336.44 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-tert-butylphenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]methanimine is sourced from PubChem (CID 45037734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).