2-(4-methylphenyl)-5-[(4-nitroimidazol-1-yl)methyl]-1,3,4-oxadiazole

C13H11N5O3 — CID 38842527

IUPAC2-(4-methylphenyl)-5-[(4-nitroimidazol-1-yl)methyl]-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(Cn3cnc([N+](=O)[O-])c3)o2)cc1
InChIInChI=1S/C13H11N5O3/c1-9-2-4-10(5-3-9)13-16-15-12(21-13)7-17-6-11(14-8-17)18(19)20/h2-6,8H,7H2,1H3
InChIKeyNFXSYZIRYKOBLS-UHFFFAOYSA-N
MW285.26 g/mol
LogP2.20
Rot. Bonds4

About 2-(4-methylphenyl)-5-[(4-nitroimidazol-1-yl)methyl]-1,3,4-oxadiazole

2-(4-methylphenyl)-5-[(4-nitroimidazol-1-yl)methyl]-1,3,4-oxadiazole (PubChem CID 38842527) has the molecular formula C13H11N5O3 and a molecular weight of 285.26 g/mol. Its IUPAC name is 2-(4-methylphenyl)-5-[(4-nitroimidazol-1-yl)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-methylphenyl)-5-[(4-nitroimidazol-1-yl)methyl]-1,3,4-oxadiazole
PubChem CID38842527
Molecular FormulaC13H11N5O3
Molecular Weight285.26 g/mol
Exact Mass285.09
IUPAC Name2-(4-methylphenyl)-5-[(4-nitroimidazol-1-yl)methyl]-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(Cn3cnc([N+](=O)[O-])c3)o2)cc1
InChIInChI=1S/C13H11N5O3/c1-9-2-4-10(5-3-9)13-16-15-12(21-13)7-17-6-11(14-8-17)18(19)20/h2-6,8H,7H2,1H3
InChIKeyNFXSYZIRYKOBLS-UHFFFAOYSA-N
XLogP2.20
TPSA99.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(4-methylphenyl)-5-[(4-nitroimidazol-1-yl)methyl]-1,3,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(4-chlorophenyl)-3-[(4-nitroimidazol-1-yl)methyl]-1,2,4-oxadiazole
CID 33358316
2-[4-(difluoromethoxy)phenyl]-5-[(3-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole
CID 19550639
2-[(4-methylphenyl)sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 51170896
2-[(5-methyl-2-pyridinyl)oxymethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 71985319
2-[(4-nitropyrazol-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole
CID 19542358
5-ethylsulfonyl-2-[(4-nitroimidazol-1-yl)methyl]-1,3-benzoxazole
CID 71915318
2-chloro-5-[(4-nitroimidazol-1-yl)methyl]pyridine
CID 24696081
2-(4-methylphenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 785031
N-methyl-4-[(4-nitroimidazol-1-yl)methyl]benzamide
CID 56784450
[5-(3-methyl-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methanamine
CID 62071105
2-[(4-benzylpiperazin-1-yl)methyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 7463593
N-methyl-2-(4-methylphenoxy)-N-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
CID 34721938

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-5-[(4-nitroimidazol-1-yl)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-methylphenyl)-5-[(4-nitroimidazol-1-yl)methyl]-1,3,4-oxadiazole (CID 38842527) is 2-(4-methylphenyl)-5-[(4-nitroimidazol-1-yl)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-methylphenyl)-5-[(4-nitroimidazol-1-yl)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-methylphenyl)-5-[(4-nitroimidazol-1-yl)methyl]-1,3,4-oxadiazole is Cc1ccc(-c2nnc(Cn3cnc([N+](=O)[O-])c3)o2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-5-[(4-nitroimidazol-1-yl)methyl]-1,3,4-oxadiazole?
The InChIKey is NFXSYZIRYKOBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O3/c1-9-2-4-10(5-3-9)13-16-15-12(21-13)7-17-6-11(14-8-17)18(19)20/h2-6,8H,7H2,1H3.
What are the key properties of 2-(4-methylphenyl)-5-[(4-nitroimidazol-1-yl)methyl]-1,3,4-oxadiazole?
2-(4-methylphenyl)-5-[(4-nitroimidazol-1-yl)methyl]-1,3,4-oxadiazole has a molecular weight of 285.26 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-5-[(4-nitroimidazol-1-yl)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 38842527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).