4-[(3E,5E)-6-fluoroocta-1,3,5,7-tetraen-4-yl]-1-methyltriazole

C11H12FN3 — CID 129203743

IUPAC4-[(3E,5E)-6-fluoroocta-1,3,5,7-tetraen-4-yl]-1-methyltriazole
SMILESC=C/C=C(\C=C(\F)C=C)c1cn(C)nn1
InChIInChI=1S/C11H12FN3/c1-4-6-9(7-10(12)5-2)11-8-15(3)14-13-11/h4-8H,1-2H2,3H3/b9-6+,10-7+
InChIKeyVMPJUBGLIAUWQU-KZZDLZNXSA-N
MW205.24 g/mol
LogP2.42
Rot. Bonds4

About 4-[(3E,5E)-6-fluoroocta-1,3,5,7-tetraen-4-yl]-1-methyltriazole

4-[(3E,5E)-6-fluoroocta-1,3,5,7-tetraen-4-yl]-1-methyltriazole (PubChem CID 129203743) has the molecular formula C11H12FN3 and a molecular weight of 205.24 g/mol. Its IUPAC name is 4-[(3E,5E)-6-fluoroocta-1,3,5,7-tetraen-4-yl]-1-methyltriazole.

Molecular Properties

Compound Name4-[(3E,5E)-6-fluoroocta-1,3,5,7-tetraen-4-yl]-1-methyltriazole
PubChem CID129203743
Molecular FormulaC11H12FN3
Molecular Weight205.24 g/mol
Exact Mass205.10
IUPAC Name4-[(3E,5E)-6-fluoroocta-1,3,5,7-tetraen-4-yl]-1-methyltriazole
SMILESC=C/C=C(\C=C(\F)C=C)c1cn(C)nn1
InChIInChI=1S/C11H12FN3/c1-4-6-9(7-10(12)5-2)11-8-15(3)14-13-11/h4-8H,1-2H2,3H3/b9-6+,10-7+
InChIKeyVMPJUBGLIAUWQU-KZZDLZNXSA-N
XLogP2.42
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.24
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-[(3E,5E)-6-fluoroocta-1,3,5,7-tetraen-4-yl]-1-methyltriazole with MolForge

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

Launch Full Analysis

Related Compounds

5-(3-Ethyl-3H-[1,2,3]triazol-4-yl)-1-methyl-1,2,3,6-tetrahydro-pyridine
CID 10058412
5-(1-Ethyl-1H-[1,2,3]triazol-4-yl)-1-methyl-1,2,3,6-tetrahydro-pyridine
CID 10375325
1-tert-butyl-4-[(3E,5E)-6-fluoroocta-1,3,5,7-tetraen-4-yl]triazole
CID 146643716
2-[(1Z,3Z)-3-ethenylpenta-1,3-dienyl]-1-methyl-3-[(3E,5Z)-4-(trifluoromethyl)octa-1,3,5-trien-2-yl]diazete
CID 155239874
1-Tert-butyl-4-(5-fluorocyclohexa-1,5-dien-1-yl)triazole
CID 155426530
4-[(2E,4E)-5-fluorohepta-2,4,6-trien-3-yl]-1-methyltriazole
CID 166900186
N-[(Z)-5,5-difluoro-1-(1-methyltriazol-4-yl)pent-1-enyl]ethanimine
CID 166966228
4-[(3E,5E)-6-fluoroocta-1,3,5,7-tetraen-4-yl]-1-(2-methylpentan-2-yl)triazole
CID 167164547
1-methyl-4-[(E)-5,5,5-trifluoro-4-methyl-2-methylidenepent-3-enyl]triazole
CID 169572439
1-tert-butyl-4-[(2E,4E)-5-fluorohepta-2,4,6-trien-3-yl]triazole
CID 169801797
(1E,3E,6E)-3-(fluoromethyl)-6-(1-propan-2-yltriazol-4-yl)cycloocta-1,3,6-trien-1-amine
CID 173894494
4,5-dimethyl-6H-pyrrolo[1,2-c][1,2,3]triazole
CID 12356911

Frequently Asked Questions

What is the IUPAC name of 4-[(3E,5E)-6-fluoroocta-1,3,5,7-tetraen-4-yl]-1-methyltriazole?
The IUPAC name of 4-[(3E,5E)-6-fluoroocta-1,3,5,7-tetraen-4-yl]-1-methyltriazole (CID 129203743) is 4-[(3E,5E)-6-fluoroocta-1,3,5,7-tetraen-4-yl]-1-methyltriazole.
What is the SMILES notation for 4-[(3E,5E)-6-fluoroocta-1,3,5,7-tetraen-4-yl]-1-methyltriazole?
The canonical SMILES for 4-[(3E,5E)-6-fluoroocta-1,3,5,7-tetraen-4-yl]-1-methyltriazole is C=C/C=C(\C=C(\F)C=C)c1cn(C)nn1.
What is the InChIKey of 4-[(3E,5E)-6-fluoroocta-1,3,5,7-tetraen-4-yl]-1-methyltriazole?
The InChIKey is VMPJUBGLIAUWQU-KZZDLZNXSA-N. The full InChI is InChI=1S/C11H12FN3/c1-4-6-9(7-10(12)5-2)11-8-15(3)14-13-11/h4-8H,1-2H2,3H3/b9-6+,10-7+.
What are the key properties of 4-[(3E,5E)-6-fluoroocta-1,3,5,7-tetraen-4-yl]-1-methyltriazole?
4-[(3E,5E)-6-fluoroocta-1,3,5,7-tetraen-4-yl]-1-methyltriazole has a molecular weight of 205.24 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E,5E)-6-fluoroocta-1,3,5,7-tetraen-4-yl]-1-methyltriazole is sourced from PubChem (CID 129203743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).