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

C14H18FN3 — CID 146643716

IUPAC1-tert-butyl-4-[(3E,5E)-6-fluoroocta-1,3,5,7-tetraen-4-yl]triazole
SMILESC=C/C=C(\C=C(\F)C=C)c1cn(C(C)(C)C)nn1
InChIInChI=1S/C14H18FN3/c1-6-8-11(9-12(15)7-2)13-10-18(17-16-13)14(3,4)5/h6-10H,1-2H2,3-5H3/b11-8+,12-9+
InChIKeyGZVRKDILTYXTFO-HZOWPXDZSA-N
MW247.32 g/mol
LogP3.64
Rot. Bonds4

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

1-tert-butyl-4-[(3E,5E)-6-fluoroocta-1,3,5,7-tetraen-4-yl]triazole (PubChem CID 146643716) has the molecular formula C14H18FN3 and a molecular weight of 247.32 g/mol. Its IUPAC name is 1-tert-butyl-4-[(3E,5E)-6-fluoroocta-1,3,5,7-tetraen-4-yl]triazole.

Molecular Properties

Compound Name1-tert-butyl-4-[(3E,5E)-6-fluoroocta-1,3,5,7-tetraen-4-yl]triazole
PubChem CID146643716
Molecular FormulaC14H18FN3
Molecular Weight247.32 g/mol
Exact Mass247.15
IUPAC Name1-tert-butyl-4-[(3E,5E)-6-fluoroocta-1,3,5,7-tetraen-4-yl]triazole
SMILESC=C/C=C(\C=C(\F)C=C)c1cn(C(C)(C)C)nn1
InChIInChI=1S/C14H18FN3/c1-6-8-11(9-12(15)7-2)13-10-18(17-16-13)14(3,4)5/h6-10H,1-2H2,3-5H3/b11-8+,12-9+
InChIKeyGZVRKDILTYXTFO-HZOWPXDZSA-N
XLogP3.64
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-tert-butyl-4-[(3E,5E)-6-fluoroocta-1,3,5,7-tetraen-4-yl]triazole 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
4-[(3E,5E)-6-fluoroocta-1,3,5,7-tetraen-4-yl]-1-methyltriazole
CID 129203743
1-Tert-butyl-4-(5-fluorocyclohexa-1,5-dien-1-yl)triazole
CID 155426530
4-Prop-1-en-2-yl-1-[1-(trifluoromethyl)cyclopropyl]triazole
CID 164131744
4-[(2E,4E)-5-fluorohepta-2,4,6-trien-3-yl]-1-methyltriazole
CID 166900186
4-[(3E,5E)-6-fluoroocta-1,3,5,7-tetraen-4-yl]-1-(2-methylpentan-2-yl)triazole
CID 167164547
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-Methyl-6H-pyrrolo[1,2-c][1,2,3]triazole
CID 12356912
iridium;3-(1-methyltriazol-4-yl)-2H-pyridin-2-ide
CID 57746130
Carbanide;1-methyl-4-phenyltriazole;zirconium(3+)
CID 58534805

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[(3E,5E)-6-fluoroocta-1,3,5,7-tetraen-4-yl]triazole?
The IUPAC name of 1-tert-butyl-4-[(3E,5E)-6-fluoroocta-1,3,5,7-tetraen-4-yl]triazole (CID 146643716) is 1-tert-butyl-4-[(3E,5E)-6-fluoroocta-1,3,5,7-tetraen-4-yl]triazole.
What is the SMILES notation for 1-tert-butyl-4-[(3E,5E)-6-fluoroocta-1,3,5,7-tetraen-4-yl]triazole?
The canonical SMILES for 1-tert-butyl-4-[(3E,5E)-6-fluoroocta-1,3,5,7-tetraen-4-yl]triazole is C=C/C=C(\C=C(\F)C=C)c1cn(C(C)(C)C)nn1.
What is the InChIKey of 1-tert-butyl-4-[(3E,5E)-6-fluoroocta-1,3,5,7-tetraen-4-yl]triazole?
The InChIKey is GZVRKDILTYXTFO-HZOWPXDZSA-N. The full InChI is InChI=1S/C14H18FN3/c1-6-8-11(9-12(15)7-2)13-10-18(17-16-13)14(3,4)5/h6-10H,1-2H2,3-5H3/b11-8+,12-9+.
What are the key properties of 1-tert-butyl-4-[(3E,5E)-6-fluoroocta-1,3,5,7-tetraen-4-yl]triazole?
1-tert-butyl-4-[(3E,5E)-6-fluoroocta-1,3,5,7-tetraen-4-yl]triazole has a molecular weight of 247.32 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[(3E,5E)-6-fluoroocta-1,3,5,7-tetraen-4-yl]triazole is sourced from PubChem (CID 146643716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).