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

C14H16N4O2 — CID 166080293

IUPAC3-[cyclobutyl-(3-nitrophenyl)methyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1C(c1cccc([N+](=O)[O-])c1)C1CCC1
InChIInChI=1S/C14H16N4O2/c1-17-9-15-16-14(17)13(10-4-2-5-10)11-6-3-7-12(8-11)18(19)20/h3,6-10,13H,2,4-5H2,1H3
InChIKeyDPPWTLHGSTVHRU-UHFFFAOYSA-N
MW272.31 g/mol
LogP2.66
Rot. Bonds4

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

3-[cyclobutyl-(3-nitrophenyl)methyl]-4-methyl-1,2,4-triazole (PubChem CID 166080293) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 3-[cyclobutyl-(3-nitrophenyl)methyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[cyclobutyl-(3-nitrophenyl)methyl]-4-methyl-1,2,4-triazole
PubChem CID166080293
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name3-[cyclobutyl-(3-nitrophenyl)methyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1C(c1cccc([N+](=O)[O-])c1)C1CCC1
InChIInChI=1S/C14H16N4O2/c1-17-9-15-16-14(17)13(10-4-2-5-10)11-6-3-7-12(8-11)18(19)20/h3,6-10,13H,2,4-5H2,1H3
InChIKeyDPPWTLHGSTVHRU-UHFFFAOYSA-N
XLogP2.66
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 52.66
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?
The IUPAC name of 3-[cyclobutyl-(3-nitrophenyl)methyl]-4-methyl-1,2,4-triazole (CID 166080293) is 3-[cyclobutyl-(3-nitrophenyl)methyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[cyclobutyl-(3-nitrophenyl)methyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[cyclobutyl-(3-nitrophenyl)methyl]-4-methyl-1,2,4-triazole is Cn1cnnc1C(c1cccc([N+](=O)[O-])c1)C1CCC1.
What is the InChIKey of 3-[cyclobutyl-(3-nitrophenyl)methyl]-4-methyl-1,2,4-triazole?
The InChIKey is DPPWTLHGSTVHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-17-9-15-16-14(17)13(10-4-2-5-10)11-6-3-7-12(8-11)18(19)20/h3,6-10,13H,2,4-5H2,1H3.
What are the key properties of 3-[cyclobutyl-(3-nitrophenyl)methyl]-4-methyl-1,2,4-triazole?
3-[cyclobutyl-(3-nitrophenyl)methyl]-4-methyl-1,2,4-triazole has a molecular weight of 272.31 g/mol, XLogP of 2.66, 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 is sourced from PubChem (CID 166080293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).