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

C13H12N4O — CID 53015244

IUPAC3-(imidazol-1-ylmethyl)-5-(2-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccccc1-c1nc(Cn2ccnc2)no1
InChIInChI=1S/C13H12N4O/c1-10-4-2-3-5-11(10)13-15-12(16-18-13)8-17-7-6-14-9-17/h2-7,9H,8H2,1H3
InChIKeySEWBUSKPFCMYIG-UHFFFAOYSA-N
MW240.27 g/mol
LogP2.29
Rot. Bonds3

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

3-(imidazol-1-ylmethyl)-5-(2-methylphenyl)-1,2,4-oxadiazole (PubChem CID 53015244) has the molecular formula C13H12N4O and a molecular weight of 240.27 g/mol. Its IUPAC name is 3-(imidazol-1-ylmethyl)-5-(2-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(imidazol-1-ylmethyl)-5-(2-methylphenyl)-1,2,4-oxadiazole
PubChem CID53015244
Molecular FormulaC13H12N4O
Molecular Weight240.27 g/mol
Exact Mass240.10
IUPAC Name3-(imidazol-1-ylmethyl)-5-(2-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccccc1-c1nc(Cn2ccnc2)no1
InChIInChI=1S/C13H12N4O/c1-10-4-2-3-5-11(10)13-15-12(16-18-13)8-17-7-6-14-9-17/h2-7,9H,8H2,1H3
InChIKeySEWBUSKPFCMYIG-UHFFFAOYSA-N
XLogP2.29
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(imidazol-1-ylmethyl)-5-(2-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(imidazol-1-ylmethyl)-5-(2-methylphenyl)-1,2,4-oxadiazole (CID 53015244) is 3-(imidazol-1-ylmethyl)-5-(2-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(imidazol-1-ylmethyl)-5-(2-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(imidazol-1-ylmethyl)-5-(2-methylphenyl)-1,2,4-oxadiazole is Cc1ccccc1-c1nc(Cn2ccnc2)no1.
What is the InChIKey of 3-(imidazol-1-ylmethyl)-5-(2-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is SEWBUSKPFCMYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O/c1-10-4-2-3-5-11(10)13-15-12(16-18-13)8-17-7-6-14-9-17/h2-7,9H,8H2,1H3.
What are the key properties of 3-(imidazol-1-ylmethyl)-5-(2-methylphenyl)-1,2,4-oxadiazole?
3-(imidazol-1-ylmethyl)-5-(2-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 240.27 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(imidazol-1-ylmethyl)-5-(2-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 53015244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).