4-[5-[1-(2-aminoethyl)imidazol-4-yl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol

C13H13N5O3 — CID 136888881

IUPAC4-[5-[1-(2-aminoethyl)imidazol-4-yl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
SMILESNCCn1cnc(-c2nc(-c3ccc(O)c(O)c3)no2)c1
InChIInChI=1S/C13H13N5O3/c14-3-4-18-6-9(15-7-18)13-16-12(17-21-13)8-1-2-10(19)11(20)5-8/h1-2,5-7,19-20H,3-4,14H2
InChIKeyWDFNEBXAEJQEKS-UHFFFAOYSA-N
MW287.28 g/mol
LogP0.97
Rot. Bonds4

About 4-[5-[1-(2-aminoethyl)imidazol-4-yl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol

4-[5-[1-(2-aminoethyl)imidazol-4-yl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol (PubChem CID 136888881) has the molecular formula C13H13N5O3 and a molecular weight of 287.28 g/mol. Its IUPAC name is 4-[5-[1-(2-aminoethyl)imidazol-4-yl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[5-[1-(2-aminoethyl)imidazol-4-yl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
PubChem CID136888881
Molecular FormulaC13H13N5O3
Molecular Weight287.28 g/mol
Exact Mass287.10
IUPAC Name4-[5-[1-(2-aminoethyl)imidazol-4-yl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
SMILESNCCn1cnc(-c2nc(-c3ccc(O)c(O)c3)no2)c1
InChIInChI=1S/C13H13N5O3/c14-3-4-18-6-9(15-7-18)13-16-12(17-21-13)8-1-2-10(19)11(20)5-8/h1-2,5-7,19-20H,3-4,14H2
InChIKeyWDFNEBXAEJQEKS-UHFFFAOYSA-N
XLogP0.97
TPSA123.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]ethanamine
CID 107496109
2-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)imidazol-1-yl]ethanamine
CID 107496057
2-[4-[3-(5-bromo-3-pyridinyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]ethanamine
CID 107496324
2-[4-[3-(5-chloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]ethanamine
CID 107496326
2-[4-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]ethanamine
CID 107496402
4-[[5-[1-(2-aminoethyl)imidazol-4-yl]-1,2,4-oxadiazol-3-yl]methyl]phenol
CID 107496062
2-[4-[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]ethanamine
CID 107496193
5-[1-(2-aminoethyl)imidazol-4-yl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine
CID 107496445
2-[4-[3-(6-methoxypyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]ethanamine
CID 107496465
2-[4-(3-morpholin-4-yl-1,2,4-oxadiazol-5-yl)imidazol-1-yl]ethanamine
CID 107496449
2-[4-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]ethanamine
CID 107496065
4-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136904405

Frequently Asked Questions

What is the IUPAC name of 4-[5-[1-(2-aminoethyl)imidazol-4-yl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol?
The IUPAC name of 4-[5-[1-(2-aminoethyl)imidazol-4-yl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol (CID 136888881) is 4-[5-[1-(2-aminoethyl)imidazol-4-yl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[5-[1-(2-aminoethyl)imidazol-4-yl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol?
The canonical SMILES for 4-[5-[1-(2-aminoethyl)imidazol-4-yl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol is NCCn1cnc(-c2nc(-c3ccc(O)c(O)c3)no2)c1.
What is the InChIKey of 4-[5-[1-(2-aminoethyl)imidazol-4-yl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol?
The InChIKey is WDFNEBXAEJQEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O3/c14-3-4-18-6-9(15-7-18)13-16-12(17-21-13)8-1-2-10(19)11(20)5-8/h1-2,5-7,19-20H,3-4,14H2.
What are the key properties of 4-[5-[1-(2-aminoethyl)imidazol-4-yl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol?
4-[5-[1-(2-aminoethyl)imidazol-4-yl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol has a molecular weight of 287.28 g/mol, XLogP of 0.97, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[1-(2-aminoethyl)imidazol-4-yl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol is sourced from PubChem (CID 136888881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).