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

C13H14N4O2 — CID 139349982

IUPAC4-methyl-3-[2-(3-nitrophenyl)cyclobutyl]-1,2,4-triazole
SMILESCn1cnnc1C1CCC1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H14N4O2/c1-16-8-14-15-13(16)12-6-5-11(12)9-3-2-4-10(7-9)17(18)19/h2-4,7-8,11-12H,5-6H2,1H3
InChIKeyVGIHFOIKKVZBRI-UHFFFAOYSA-N
MW258.28 g/mol
LogP2.38
Rot. Bonds3

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

4-methyl-3-[2-(3-nitrophenyl)cyclobutyl]-1,2,4-triazole (PubChem CID 139349982) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 4-methyl-3-[2-(3-nitrophenyl)cyclobutyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-[2-(3-nitrophenyl)cyclobutyl]-1,2,4-triazole
PubChem CID139349982
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name4-methyl-3-[2-(3-nitrophenyl)cyclobutyl]-1,2,4-triazole
SMILESCn1cnnc1C1CCC1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H14N4O2/c1-16-8-14-15-13(16)12-6-5-11(12)9-3-2-4-10(7-9)17(18)19/h2-4,7-8,11-12H,5-6H2,1H3
InChIKeyVGIHFOIKKVZBRI-UHFFFAOYSA-N
XLogP2.38
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-methyl-3-[2-(3-nitrophenyl)cyclobutyl]-1,2,4-triazole?
The IUPAC name of 4-methyl-3-[2-(3-nitrophenyl)cyclobutyl]-1,2,4-triazole (CID 139349982) is 4-methyl-3-[2-(3-nitrophenyl)cyclobutyl]-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-[2-(3-nitrophenyl)cyclobutyl]-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-[2-(3-nitrophenyl)cyclobutyl]-1,2,4-triazole is Cn1cnnc1C1CCC1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-methyl-3-[2-(3-nitrophenyl)cyclobutyl]-1,2,4-triazole?
The InChIKey is VGIHFOIKKVZBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-16-8-14-15-13(16)12-6-5-11(12)9-3-2-4-10(7-9)17(18)19/h2-4,7-8,11-12H,5-6H2,1H3.
What are the key properties of 4-methyl-3-[2-(3-nitrophenyl)cyclobutyl]-1,2,4-triazole?
4-methyl-3-[2-(3-nitrophenyl)cyclobutyl]-1,2,4-triazole has a molecular weight of 258.28 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-(3-nitrophenyl)cyclobutyl]-1,2,4-triazole is sourced from PubChem (CID 139349982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).