1-(4-methoxyphenyl)-5-(4-methylphenyl)tetrazole;2-methyl-6-nitro-2,3-dihydroimidazo[2,1-b][1,3]oxazole

C21H21N7O4 — CID 144820492

IUPAC1-(4-methoxyphenyl)-5-(4-methylphenyl)tetrazole;2-methyl-6-nitro-2,3-dihydroimidazo[2,1-b][1,3]oxazole
SMILESCC1Cn2cc([N+](=O)[O-])nc2O1.COc1ccc(-n2nnnc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C15H14N4O.C6H7N3O3/c1-11-3-5-12(6-4-11)15-16-17-18-19(15)13-7-9-14(20-2)10-8-13;1-4-2-8-3-5(9(10)11)7-6(8)12-4/h3-10H,1-2H3;3-4H,2H2,1H3
InChIKeyZRQLQBQGHJBJKN-UHFFFAOYSA-N
MW435.44 g/mol
LogP3.22
Rot. Bonds4

About 1-(4-methoxyphenyl)-5-(4-methylphenyl)tetrazole;2-methyl-6-nitro-2,3-dihydroimidazo[2,1-b][1,3]oxazole

1-(4-methoxyphenyl)-5-(4-methylphenyl)tetrazole;2-methyl-6-nitro-2,3-dihydroimidazo[2,1-b][1,3]oxazole (PubChem CID 144820492) has the molecular formula C21H21N7O4 and a molecular weight of 435.44 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-5-(4-methylphenyl)tetrazole;2-methyl-6-nitro-2,3-dihydroimidazo[2,1-b][1,3]oxazole.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-5-(4-methylphenyl)tetrazole;2-methyl-6-nitro-2,3-dihydroimidazo[2,1-b][1,3]oxazole
PubChem CID144820492
Molecular FormulaC21H21N7O4
Molecular Weight435.44 g/mol
Exact Mass435.17
IUPAC Name1-(4-methoxyphenyl)-5-(4-methylphenyl)tetrazole;2-methyl-6-nitro-2,3-dihydroimidazo[2,1-b][1,3]oxazole
SMILESCC1Cn2cc([N+](=O)[O-])nc2O1.COc1ccc(-n2nnnc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C15H14N4O.C6H7N3O3/c1-11-3-5-12(6-4-11)15-16-17-18-19(15)13-7-9-14(20-2)10-8-13;1-4-2-8-3-5(9(10)11)7-6(8)12-4/h3-10H,1-2H3;3-4H,2H2,1H3
InChIKeyZRQLQBQGHJBJKN-UHFFFAOYSA-N
XLogP3.22
TPSA123.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-5-(4-methylphenyl)tetrazole;2-methyl-6-nitro-2,3-dihydroimidazo[2,1-b][1,3]oxazole?
The IUPAC name of 1-(4-methoxyphenyl)-5-(4-methylphenyl)tetrazole;2-methyl-6-nitro-2,3-dihydroimidazo[2,1-b][1,3]oxazole (CID 144820492) is 1-(4-methoxyphenyl)-5-(4-methylphenyl)tetrazole;2-methyl-6-nitro-2,3-dihydroimidazo[2,1-b][1,3]oxazole.
What is the SMILES notation for 1-(4-methoxyphenyl)-5-(4-methylphenyl)tetrazole;2-methyl-6-nitro-2,3-dihydroimidazo[2,1-b][1,3]oxazole?
The canonical SMILES for 1-(4-methoxyphenyl)-5-(4-methylphenyl)tetrazole;2-methyl-6-nitro-2,3-dihydroimidazo[2,1-b][1,3]oxazole is CC1Cn2cc([N+](=O)[O-])nc2O1.COc1ccc(-n2nnnc2-c2ccc(C)cc2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-5-(4-methylphenyl)tetrazole;2-methyl-6-nitro-2,3-dihydroimidazo[2,1-b][1,3]oxazole?
The InChIKey is ZRQLQBQGHJBJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O.C6H7N3O3/c1-11-3-5-12(6-4-11)15-16-17-18-19(15)13-7-9-14(20-2)10-8-13;1-4-2-8-3-5(9(10)11)7-6(8)12-4/h3-10H,1-2H3;3-4H,2H2,1H3.
What are the key properties of 1-(4-methoxyphenyl)-5-(4-methylphenyl)tetrazole;2-methyl-6-nitro-2,3-dihydroimidazo[2,1-b][1,3]oxazole?
1-(4-methoxyphenyl)-5-(4-methylphenyl)tetrazole;2-methyl-6-nitro-2,3-dihydroimidazo[2,1-b][1,3]oxazole has a molecular weight of 435.44 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-5-(4-methylphenyl)tetrazole;2-methyl-6-nitro-2,3-dihydroimidazo[2,1-b][1,3]oxazole is sourced from PubChem (CID 144820492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).