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

C13H14N4O3 — CID 171752973

IUPAC4-methyl-3-[(3-nitrophenyl)-(oxetan-3-yl)methyl]-1,2,4-triazole
SMILESCn1cnnc1C(c1cccc([N+](=O)[O-])c1)C1COC1
InChIInChI=1S/C13H14N4O3/c1-16-8-14-15-13(16)12(10-6-20-7-10)9-3-2-4-11(5-9)17(18)19/h2-5,8,10,12H,6-7H2,1H3
InChIKeyHBCZHZSLYZHKMF-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.50
Rot. Bonds4

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

4-methyl-3-[(3-nitrophenyl)-(oxetan-3-yl)methyl]-1,2,4-triazole (PubChem CID 171752973) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 4-methyl-3-[(3-nitrophenyl)-(oxetan-3-yl)methyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-[(3-nitrophenyl)-(oxetan-3-yl)methyl]-1,2,4-triazole
PubChem CID171752973
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name4-methyl-3-[(3-nitrophenyl)-(oxetan-3-yl)methyl]-1,2,4-triazole
SMILESCn1cnnc1C(c1cccc([N+](=O)[O-])c1)C1COC1
InChIInChI=1S/C13H14N4O3/c1-16-8-14-15-13(16)12(10-6-20-7-10)9-3-2-4-11(5-9)17(18)19/h2-5,8,10,12H,6-7H2,1H3
InChIKeyHBCZHZSLYZHKMF-UHFFFAOYSA-N
XLogP1.50
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-methyl-3-[(3-nitrophenyl)-(oxetan-3-yl)methyl]-1,2,4-triazole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(3-nitrophenyl)-(oxetan-3-yl)methyl]-1,2,4-triazole?
The IUPAC name of 4-methyl-3-[(3-nitrophenyl)-(oxetan-3-yl)methyl]-1,2,4-triazole (CID 171752973) is 4-methyl-3-[(3-nitrophenyl)-(oxetan-3-yl)methyl]-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-[(3-nitrophenyl)-(oxetan-3-yl)methyl]-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-[(3-nitrophenyl)-(oxetan-3-yl)methyl]-1,2,4-triazole is Cn1cnnc1C(c1cccc([N+](=O)[O-])c1)C1COC1.
What is the InChIKey of 4-methyl-3-[(3-nitrophenyl)-(oxetan-3-yl)methyl]-1,2,4-triazole?
The InChIKey is HBCZHZSLYZHKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-16-8-14-15-13(16)12(10-6-20-7-10)9-3-2-4-11(5-9)17(18)19/h2-5,8,10,12H,6-7H2,1H3.
What are the key properties of 4-methyl-3-[(3-nitrophenyl)-(oxetan-3-yl)methyl]-1,2,4-triazole?
4-methyl-3-[(3-nitrophenyl)-(oxetan-3-yl)methyl]-1,2,4-triazole has a molecular weight of 274.28 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(3-nitrophenyl)-(oxetan-3-yl)methyl]-1,2,4-triazole is sourced from PubChem (CID 171752973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).