3-[[3-(3-methoxy-5-nitrophenyl)oxetan-3-yl]methyl]-4-methyl-1,2,4-triazole

C14H16N4O4 — CID 171753147

IUPAC3-[[3-(3-methoxy-5-nitrophenyl)oxetan-3-yl]methyl]-4-methyl-1,2,4-triazole
SMILESCOc1cc([N+](=O)[O-])cc(C2(Cc3nncn3C)COC2)c1
InChIInChI=1S/C14H16N4O4/c1-17-9-15-16-13(17)6-14(7-22-8-14)10-3-11(18(19)20)5-12(4-10)21-2/h3-5,9H,6-8H2,1-2H3
InChIKeyUOIZTRYCVIUPSE-UHFFFAOYSA-N
MW304.31 g/mol
LogP1.24
Rot. Bonds5

About 3-[[3-(3-methoxy-5-nitrophenyl)oxetan-3-yl]methyl]-4-methyl-1,2,4-triazole

3-[[3-(3-methoxy-5-nitrophenyl)oxetan-3-yl]methyl]-4-methyl-1,2,4-triazole (PubChem CID 171753147) has the molecular formula C14H16N4O4 and a molecular weight of 304.31 g/mol. Its IUPAC name is 3-[[3-(3-methoxy-5-nitrophenyl)oxetan-3-yl]methyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[[3-(3-methoxy-5-nitrophenyl)oxetan-3-yl]methyl]-4-methyl-1,2,4-triazole
PubChem CID171753147
Molecular FormulaC14H16N4O4
Molecular Weight304.31 g/mol
Exact Mass304.12
IUPAC Name3-[[3-(3-methoxy-5-nitrophenyl)oxetan-3-yl]methyl]-4-methyl-1,2,4-triazole
SMILESCOc1cc([N+](=O)[O-])cc(C2(Cc3nncn3C)COC2)c1
InChIInChI=1S/C14H16N4O4/c1-17-9-15-16-13(17)6-14(7-22-8-14)10-3-11(18(19)20)5-12(4-10)21-2/h3-5,9H,6-8H2,1-2H3
InChIKeyUOIZTRYCVIUPSE-UHFFFAOYSA-N
XLogP1.24
TPSA92.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 51.24
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3-methoxy-5-nitrophenyl)oxetan-3-yl]methyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[[3-(3-methoxy-5-nitrophenyl)oxetan-3-yl]methyl]-4-methyl-1,2,4-triazole (CID 171753147) is 3-[[3-(3-methoxy-5-nitrophenyl)oxetan-3-yl]methyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[[3-(3-methoxy-5-nitrophenyl)oxetan-3-yl]methyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[[3-(3-methoxy-5-nitrophenyl)oxetan-3-yl]methyl]-4-methyl-1,2,4-triazole is COc1cc([N+](=O)[O-])cc(C2(Cc3nncn3C)COC2)c1.
What is the InChIKey of 3-[[3-(3-methoxy-5-nitrophenyl)oxetan-3-yl]methyl]-4-methyl-1,2,4-triazole?
The InChIKey is UOIZTRYCVIUPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4/c1-17-9-15-16-13(17)6-14(7-22-8-14)10-3-11(18(19)20)5-12(4-10)21-2/h3-5,9H,6-8H2,1-2H3.
What are the key properties of 3-[[3-(3-methoxy-5-nitrophenyl)oxetan-3-yl]methyl]-4-methyl-1,2,4-triazole?
3-[[3-(3-methoxy-5-nitrophenyl)oxetan-3-yl]methyl]-4-methyl-1,2,4-triazole has a molecular weight of 304.31 g/mol, XLogP of 1.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3-methoxy-5-nitrophenyl)oxetan-3-yl]methyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 171753147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).