3-(imidazol-1-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-oxadiazole

C13H12N4O2 — CID 53193104

IUPAC3-(imidazol-1-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1cccc(-c2nc(Cn3ccnc3)no2)c1
InChIInChI=1S/C13H12N4O2/c1-18-11-4-2-3-10(7-11)13-15-12(16-19-13)8-17-6-5-14-9-17/h2-7,9H,8H2,1H3
InChIKeyNLEFFWNTSJSXSX-UHFFFAOYSA-N
MW256.27 g/mol
LogP1.99
Rot. Bonds4

About 3-(imidazol-1-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-oxadiazole

3-(imidazol-1-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-oxadiazole (PubChem CID 53193104) has the molecular formula C13H12N4O2 and a molecular weight of 256.27 g/mol. Its IUPAC name is 3-(imidazol-1-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(imidazol-1-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-oxadiazole
PubChem CID53193104
Molecular FormulaC13H12N4O2
Molecular Weight256.27 g/mol
Exact Mass256.10
IUPAC Name3-(imidazol-1-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1cccc(-c2nc(Cn3ccnc3)no2)c1
InChIInChI=1S/C13H12N4O2/c1-18-11-4-2-3-10(7-11)13-15-12(16-19-13)8-17-6-5-14-9-17/h2-7,9H,8H2,1H3
InChIKeyNLEFFWNTSJSXSX-UHFFFAOYSA-N
XLogP1.99
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(imidazol-1-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(imidazol-1-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-oxadiazole (CID 53193104) is 3-(imidazol-1-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(imidazol-1-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(imidazol-1-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-oxadiazole is COc1cccc(-c2nc(Cn3ccnc3)no2)c1.
What is the InChIKey of 3-(imidazol-1-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is NLEFFWNTSJSXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2/c1-18-11-4-2-3-10(7-11)13-15-12(16-19-13)8-17-6-5-14-9-17/h2-7,9H,8H2,1H3.
What are the key properties of 3-(imidazol-1-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-oxadiazole?
3-(imidazol-1-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 256.27 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(imidazol-1-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 53193104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).