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

C16H22N4O2 — CID 178119708

IUPAC3-[cyclobutyl-(3-nitrophenyl)methyl]-4-methyl-1,2,4-triazole;ethane
SMILESCC.Cn1cnnc1C(c1cccc([N+](=O)[O-])c1)C1CCC1
InChIInChI=1S/C14H16N4O2.C2H6/c1-17-9-15-16-14(17)13(10-4-2-5-10)11-6-3-7-12(8-11)18(19)20;1-2/h3,6-10,13H,2,4-5H2,1H3;1-2H3
InChIKeyLAJMRFMMIJDZMK-UHFFFAOYSA-N
MW302.38 g/mol
LogP3.68
Rot. Bonds4

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

3-[cyclobutyl-(3-nitrophenyl)methyl]-4-methyl-1,2,4-triazole;ethane (PubChem CID 178119708) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 3-[cyclobutyl-(3-nitrophenyl)methyl]-4-methyl-1,2,4-triazole;ethane.

Molecular Properties

Compound Name3-[cyclobutyl-(3-nitrophenyl)methyl]-4-methyl-1,2,4-triazole;ethane
PubChem CID178119708
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name3-[cyclobutyl-(3-nitrophenyl)methyl]-4-methyl-1,2,4-triazole;ethane
SMILESCC.Cn1cnnc1C(c1cccc([N+](=O)[O-])c1)C1CCC1
InChIInChI=1S/C14H16N4O2.C2H6/c1-17-9-15-16-14(17)13(10-4-2-5-10)11-6-3-7-12(8-11)18(19)20;1-2/h3,6-10,13H,2,4-5H2,1H3;1-2H3
InChIKeyLAJMRFMMIJDZMK-UHFFFAOYSA-N
XLogP3.68
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 53.68
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 3-[cyclobutyl-(3-nitrophenyl)methyl]-4-methyl-1,2,4-triazole;ethane?
The IUPAC name of 3-[cyclobutyl-(3-nitrophenyl)methyl]-4-methyl-1,2,4-triazole;ethane (CID 178119708) is 3-[cyclobutyl-(3-nitrophenyl)methyl]-4-methyl-1,2,4-triazole;ethane.
What is the SMILES notation for 3-[cyclobutyl-(3-nitrophenyl)methyl]-4-methyl-1,2,4-triazole;ethane?
The canonical SMILES for 3-[cyclobutyl-(3-nitrophenyl)methyl]-4-methyl-1,2,4-triazole;ethane is CC.Cn1cnnc1C(c1cccc([N+](=O)[O-])c1)C1CCC1.
What is the InChIKey of 3-[cyclobutyl-(3-nitrophenyl)methyl]-4-methyl-1,2,4-triazole;ethane?
The InChIKey is LAJMRFMMIJDZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2.C2H6/c1-17-9-15-16-14(17)13(10-4-2-5-10)11-6-3-7-12(8-11)18(19)20;1-2/h3,6-10,13H,2,4-5H2,1H3;1-2H3.
What are the key properties of 3-[cyclobutyl-(3-nitrophenyl)methyl]-4-methyl-1,2,4-triazole;ethane?
3-[cyclobutyl-(3-nitrophenyl)methyl]-4-methyl-1,2,4-triazole;ethane has a molecular weight of 302.38 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclobutyl-(3-nitrophenyl)methyl]-4-methyl-1,2,4-triazole;ethane is sourced from PubChem (CID 178119708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).