1-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-N-(1H-1,2,4-triazol-5-yl)methanimine

C21H24N4O2 — CID 3437696

IUPAC1-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-N-(1H-1,2,4-triazol-5-yl)methanimine
SMILESCC(C)(C)c1ccc(OCCOc2ccc(C=Nc3ncn[nH]3)cc2)cc1
InChIInChI=1S/C21H24N4O2/c1-21(2,3)17-6-10-19(11-7-17)27-13-12-26-18-8-4-16(5-9-18)14-22-20-23-15-24-25-20/h4-11,14-15H,12-13H2,1-3H3,(H,23,24,25)
InChIKeyZOKQCVLTSPUCSM-UHFFFAOYSA-N
MW364.45 g/mol
LogP4.31
Rot. Bonds7

About 1-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-N-(1H-1,2,4-triazol-5-yl)methanimine

1-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-N-(1H-1,2,4-triazol-5-yl)methanimine (PubChem CID 3437696) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 1-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-N-(1H-1,2,4-triazol-5-yl)methanimine.

Molecular Properties

Compound Name1-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-N-(1H-1,2,4-triazol-5-yl)methanimine
PubChem CID3437696
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name1-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-N-(1H-1,2,4-triazol-5-yl)methanimine
SMILESCC(C)(C)c1ccc(OCCOc2ccc(C=Nc3ncn[nH]3)cc2)cc1
InChIInChI=1S/C21H24N4O2/c1-21(2,3)17-6-10-19(11-7-17)27-13-12-26-18-8-4-16(5-9-18)14-22-20-23-15-24-25-20/h4-11,14-15H,12-13H2,1-3H3,(H,23,24,25)
InChIKeyZOKQCVLTSPUCSM-UHFFFAOYSA-N
XLogP4.31
TPSA72.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-(4-bromophenyl)-N-(1H-1,2,4-triazol-5-yl)methanimine
CID 5391184
4-[3-[(4-tert-butylphenyl)methylideneamino]oxypropoxy]benzaldehyde
CID 86597392
1-bromo-4-[2-(4-tert-butylphenoxy)ethoxy]benzene
CID 60627963
[4-[(4-butoxyphenyl)methylideneamino]phenyl] 4-tert-butylbenzoate
CID 101016507
(E)-1-[4-[(4-tert-butylphenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 110339842
(E)-1-[4-[2-(4-chlorophenyl)sulfanylethoxy]-3-methoxyphenyl]-N-(1H-1,2,4-triazol-5-yl)methanimine
CID 25251022
N-[[4-[2-(4-tert-butylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]hydroxylamine
CID 20985930
4-[(E)-[4-[(4-tert-butylphenyl)methoxy]phenyl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 110339844
N-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazole-5-carboxamide
CID 3551068
1-but-3-enoxy-4-tert-butylbenzene
CID 42600781
2-(4-tert-butylphenoxy)-N-[(E)-(4-tert-butylphenyl)methylideneamino]acetamide
CID 19173269
1-tert-butyl-4-[2-(2-chloroethoxy)ethoxy]benzene
CID 63665426

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-N-(1H-1,2,4-triazol-5-yl)methanimine?
The IUPAC name of 1-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-N-(1H-1,2,4-triazol-5-yl)methanimine (CID 3437696) is 1-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-N-(1H-1,2,4-triazol-5-yl)methanimine.
What is the SMILES notation for 1-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-N-(1H-1,2,4-triazol-5-yl)methanimine?
The canonical SMILES for 1-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-N-(1H-1,2,4-triazol-5-yl)methanimine is CC(C)(C)c1ccc(OCCOc2ccc(C=Nc3ncn[nH]3)cc2)cc1.
What is the InChIKey of 1-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-N-(1H-1,2,4-triazol-5-yl)methanimine?
The InChIKey is ZOKQCVLTSPUCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-21(2,3)17-6-10-19(11-7-17)27-13-12-26-18-8-4-16(5-9-18)14-22-20-23-15-24-25-20/h4-11,14-15H,12-13H2,1-3H3,(H,23,24,25).
What are the key properties of 1-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-N-(1H-1,2,4-triazol-5-yl)methanimine?
1-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-N-(1H-1,2,4-triazol-5-yl)methanimine has a molecular weight of 364.45 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-N-(1H-1,2,4-triazol-5-yl)methanimine is sourced from PubChem (CID 3437696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).