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

C13H13N5O — CID 66485040

IUPAC4-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)imidazol-1-yl]methyl]aniline
SMILESCc1noc(-c2cn(Cc3ccc(N)cc3)cn2)n1
InChIInChI=1S/C13H13N5O/c1-9-16-13(19-17-9)12-7-18(8-15-12)6-10-2-4-11(14)5-3-10/h2-5,7-8H,6,14H2,1H3
InChIKeyRLUISJUUIDLTBT-UHFFFAOYSA-N
MW255.28 g/mol
LogP1.87
Rot. Bonds3

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

4-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)imidazol-1-yl]methyl]aniline (PubChem CID 66485040) has the molecular formula C13H13N5O and a molecular weight of 255.28 g/mol. Its IUPAC name is 4-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)imidazol-1-yl]methyl]aniline.

Molecular Properties

Compound Name4-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)imidazol-1-yl]methyl]aniline
PubChem CID66485040
Molecular FormulaC13H13N5O
Molecular Weight255.28 g/mol
Exact Mass255.11
IUPAC Name4-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)imidazol-1-yl]methyl]aniline
SMILESCc1noc(-c2cn(Cc3ccc(N)cc3)cn2)n1
InChIInChI=1S/C13H13N5O/c1-9-16-13(19-17-9)12-7-18(8-15-12)6-10-2-4-11(14)5-3-10/h2-5,7-8H,6,14H2,1H3
InChIKeyRLUISJUUIDLTBT-UHFFFAOYSA-N
XLogP1.87
TPSA82.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 51.87
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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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)imidazol-1-yl]methyl]aniline?
The IUPAC name of 4-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)imidazol-1-yl]methyl]aniline (CID 66485040) is 4-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)imidazol-1-yl]methyl]aniline.
What is the SMILES notation for 4-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)imidazol-1-yl]methyl]aniline?
The canonical SMILES for 4-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)imidazol-1-yl]methyl]aniline is Cc1noc(-c2cn(Cc3ccc(N)cc3)cn2)n1.
What is the InChIKey of 4-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)imidazol-1-yl]methyl]aniline?
The InChIKey is RLUISJUUIDLTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O/c1-9-16-13(19-17-9)12-7-18(8-15-12)6-10-2-4-11(14)5-3-10/h2-5,7-8H,6,14H2,1H3.
What are the key properties of 4-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)imidazol-1-yl]methyl]aniline?
4-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)imidazol-1-yl]methyl]aniline has a molecular weight of 255.28 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)imidazol-1-yl]methyl]aniline is sourced from PubChem (CID 66485040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).