4-[[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]aniline

C19H17N5O — CID 46507035

IUPAC4-[[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]aniline
SMILESCc1ccc(-c2noc(-c3cn(Cc4ccc(N)cc4)cn3)n2)cc1
InChIInChI=1S/C19H17N5O/c1-13-2-6-15(7-3-13)18-22-19(25-23-18)17-11-24(12-21-17)10-14-4-8-16(20)9-5-14/h2-9,11-12H,10,20H2,1H3
InChIKeyTZUSDLHSIHVCRD-UHFFFAOYSA-N
MW331.38 g/mol
LogP3.54
Rot. Bonds4

About 4-[[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]aniline

4-[[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]aniline (PubChem CID 46507035) has the molecular formula C19H17N5O and a molecular weight of 331.38 g/mol. Its IUPAC name is 4-[[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]aniline.

Molecular Properties

Compound Name4-[[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]aniline
PubChem CID46507035
Molecular FormulaC19H17N5O
Molecular Weight331.38 g/mol
Exact Mass331.14
IUPAC Name4-[[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]aniline
SMILESCc1ccc(-c2noc(-c3cn(Cc4ccc(N)cc4)cn3)n2)cc1
InChIInChI=1S/C19H17N5O/c1-13-2-6-15(7-3-13)18-22-19(25-23-18)17-11-24(12-21-17)10-14-4-8-16(20)9-5-14/h2-9,11-12H,10,20H2,1H3
InChIKeyTZUSDLHSIHVCRD-UHFFFAOYSA-N
XLogP3.54
TPSA82.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)imidazol-1-yl]methyl]aniline
CID 66485040
4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]aniline
CID 46507006
N-[4-[[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-4-methylbenzenesulfonamide
CID 50769169
1-(4-ethoxyphenyl)-3-[4-[[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]urea
CID 46506944
1-[4-[[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 53058474
4-methyl-N-[4-[[4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]benzenesulfonamide
CID 46295667
N-[4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-4-methylbenzenesulfonamide
CID 46295685
1-(5-chloro-2-methylphenyl)-3-[4-[[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]urea
CID 53058506
1-[4-[[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-(3-fluoro-4-methylphenyl)urea
CID 53058558
N-[4-[[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]benzamide
CID 50769142
4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]aniline
CID 58561579
2-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]ethanamine
CID 107496109

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]aniline?
The IUPAC name of 4-[[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]aniline (CID 46507035) is 4-[[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]aniline.
What is the SMILES notation for 4-[[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]aniline?
The canonical SMILES for 4-[[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]aniline is Cc1ccc(-c2noc(-c3cn(Cc4ccc(N)cc4)cn3)n2)cc1.
What is the InChIKey of 4-[[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]aniline?
The InChIKey is TZUSDLHSIHVCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O/c1-13-2-6-15(7-3-13)18-22-19(25-23-18)17-11-24(12-21-17)10-14-4-8-16(20)9-5-14/h2-9,11-12H,10,20H2,1H3.
What are the key properties of 4-[[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]aniline?
4-[[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]aniline has a molecular weight of 331.38 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]aniline is sourced from PubChem (CID 46507035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).