3-[(2E)-1-cyclobutyl-2-ethenyl-4-nitropenta-2,4-dienyl]-4-methyl-1,2,4-triazole

C14H18N4O2 — CID 166078909

IUPAC3-[(2E)-1-cyclobutyl-2-ethenyl-4-nitropenta-2,4-dienyl]-4-methyl-1,2,4-triazole
SMILESC=C/C(=C\C(=C)[N+](=O)[O-])C(c1nncn1C)C1CCC1
InChIInChI=1S/C14H18N4O2/c1-4-11(8-10(2)18(19)20)13(12-6-5-7-12)14-16-15-9-17(14)3/h4,8-9,12-13H,1-2,5-7H2,3H3/b11-8+
InChIKeyHNGLBFPLSDDNMV-DHZHZOJOSA-N
MW274.32 g/mol
LogP2.60
Rot. Bonds6

About 3-[(2E)-1-cyclobutyl-2-ethenyl-4-nitropenta-2,4-dienyl]-4-methyl-1,2,4-triazole

3-[(2E)-1-cyclobutyl-2-ethenyl-4-nitropenta-2,4-dienyl]-4-methyl-1,2,4-triazole (PubChem CID 166078909) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-[(2E)-1-cyclobutyl-2-ethenyl-4-nitropenta-2,4-dienyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2E)-1-cyclobutyl-2-ethenyl-4-nitropenta-2,4-dienyl]-4-methyl-1,2,4-triazole
PubChem CID166078909
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name3-[(2E)-1-cyclobutyl-2-ethenyl-4-nitropenta-2,4-dienyl]-4-methyl-1,2,4-triazole
SMILESC=C/C(=C\C(=C)[N+](=O)[O-])C(c1nncn1C)C1CCC1
InChIInChI=1S/C14H18N4O2/c1-4-11(8-10(2)18(19)20)13(12-6-5-7-12)14-16-15-9-17(14)3/h4,8-9,12-13H,1-2,5-7H2,3H3/b11-8+
InChIKeyHNGLBFPLSDDNMV-DHZHZOJOSA-N
XLogP2.60
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.60
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3E)-4-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]hexa-1,3,5-trien-2-amine
CID 166078807
(3E)-4-[3-ethyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]hexa-1,3,5-trien-2-amine
CID 166079065
(3E)-4-[2-cyclobutyl-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]hexa-1,3,5-trien-2-amine
CID 166080004
3-[Cyclopentyl-(5-nitrocyclohexa-1,5-dien-1-yl)methyl]-4-methyl-1,2,4-triazole
CID 178118611

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-1-cyclobutyl-2-ethenyl-4-nitropenta-2,4-dienyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(2E)-1-cyclobutyl-2-ethenyl-4-nitropenta-2,4-dienyl]-4-methyl-1,2,4-triazole (CID 166078909) is 3-[(2E)-1-cyclobutyl-2-ethenyl-4-nitropenta-2,4-dienyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(2E)-1-cyclobutyl-2-ethenyl-4-nitropenta-2,4-dienyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(2E)-1-cyclobutyl-2-ethenyl-4-nitropenta-2,4-dienyl]-4-methyl-1,2,4-triazole is C=C/C(=C\C(=C)[N+](=O)[O-])C(c1nncn1C)C1CCC1.
What is the InChIKey of 3-[(2E)-1-cyclobutyl-2-ethenyl-4-nitropenta-2,4-dienyl]-4-methyl-1,2,4-triazole?
The InChIKey is HNGLBFPLSDDNMV-DHZHZOJOSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-4-11(8-10(2)18(19)20)13(12-6-5-7-12)14-16-15-9-17(14)3/h4,8-9,12-13H,1-2,5-7H2,3H3/b11-8+.
What are the key properties of 3-[(2E)-1-cyclobutyl-2-ethenyl-4-nitropenta-2,4-dienyl]-4-methyl-1,2,4-triazole?
3-[(2E)-1-cyclobutyl-2-ethenyl-4-nitropenta-2,4-dienyl]-4-methyl-1,2,4-triazole has a molecular weight of 274.32 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-1-cyclobutyl-2-ethenyl-4-nitropenta-2,4-dienyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 166078909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).