N-[3-(4-tert-butylphenyl)-1,2,4-triazol-4-yl]-1-phenylmethanimine

C19H20N4 — CID 150566362

IUPACN-[3-(4-tert-butylphenyl)-1,2,4-triazol-4-yl]-1-phenylmethanimine
SMILESCC(C)(C)c1ccc(-c2nncn2N=Cc2ccccc2)cc1
InChIInChI=1S/C19H20N4/c1-19(2,3)17-11-9-16(10-12-17)18-22-20-14-23(18)21-13-15-7-5-4-6-8-15/h4-14H,1-3H3
InChIKeyIKXKHFIJZWTBOF-UHFFFAOYSA-N
MW304.40 g/mol
LogP4.12
Rot. Bonds3

About N-[3-(4-tert-butylphenyl)-1,2,4-triazol-4-yl]-1-phenylmethanimine

N-[3-(4-tert-butylphenyl)-1,2,4-triazol-4-yl]-1-phenylmethanimine (PubChem CID 150566362) has the molecular formula C19H20N4 and a molecular weight of 304.40 g/mol. Its IUPAC name is N-[3-(4-tert-butylphenyl)-1,2,4-triazol-4-yl]-1-phenylmethanimine.

Molecular Properties

Compound NameN-[3-(4-tert-butylphenyl)-1,2,4-triazol-4-yl]-1-phenylmethanimine
PubChem CID150566362
Molecular FormulaC19H20N4
Molecular Weight304.40 g/mol
Exact Mass304.17
IUPAC NameN-[3-(4-tert-butylphenyl)-1,2,4-triazol-4-yl]-1-phenylmethanimine
SMILESCC(C)(C)c1ccc(-c2nncn2N=Cc2ccccc2)cc1
InChIInChI=1S/C19H20N4/c1-19(2,3)17-11-9-16(10-12-17)18-22-20-14-23(18)21-13-15-7-5-4-6-8-15/h4-14H,1-3H3
InChIKeyIKXKHFIJZWTBOF-UHFFFAOYSA-N
XLogP4.12
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.40
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 N-[3-(4-tert-butylphenyl)-1,2,4-triazol-4-yl]-1-phenylmethanimine?
The IUPAC name of N-[3-(4-tert-butylphenyl)-1,2,4-triazol-4-yl]-1-phenylmethanimine (CID 150566362) is N-[3-(4-tert-butylphenyl)-1,2,4-triazol-4-yl]-1-phenylmethanimine.
What is the SMILES notation for N-[3-(4-tert-butylphenyl)-1,2,4-triazol-4-yl]-1-phenylmethanimine?
The canonical SMILES for N-[3-(4-tert-butylphenyl)-1,2,4-triazol-4-yl]-1-phenylmethanimine is CC(C)(C)c1ccc(-c2nncn2N=Cc2ccccc2)cc1.
What is the InChIKey of N-[3-(4-tert-butylphenyl)-1,2,4-triazol-4-yl]-1-phenylmethanimine?
The InChIKey is IKXKHFIJZWTBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4/c1-19(2,3)17-11-9-16(10-12-17)18-22-20-14-23(18)21-13-15-7-5-4-6-8-15/h4-14H,1-3H3.
What are the key properties of N-[3-(4-tert-butylphenyl)-1,2,4-triazol-4-yl]-1-phenylmethanimine?
N-[3-(4-tert-butylphenyl)-1,2,4-triazol-4-yl]-1-phenylmethanimine has a molecular weight of 304.40 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-tert-butylphenyl)-1,2,4-triazol-4-yl]-1-phenylmethanimine is sourced from PubChem (CID 150566362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).