4-[(3E,5E)-6-fluoroocta-1,3,5,7-tetraen-4-yl]-1-(2-methylpentan-2-yl)triazole

C16H22FN3 — CID 167164547

IUPAC4-[(3E,5E)-6-fluoroocta-1,3,5,7-tetraen-4-yl]-1-(2-methylpentan-2-yl)triazole
SMILESC=C/C=C(\C=C(\F)C=C)c1cn(C(C)(C)CCC)nn1
InChIInChI=1S/C16H22FN3/c1-6-9-13(11-14(17)8-3)15-12-20(19-18-15)16(4,5)10-7-2/h6,8-9,11-12H,1,3,7,10H2,2,4-5H3/b13-9+,14-11+
InChIKeyMHEXQKHMTNHGSU-IJFRVEDASA-N
MW275.37 g/mol
LogP4.42
Rot. Bonds7

About 4-[(3E,5E)-6-fluoroocta-1,3,5,7-tetraen-4-yl]-1-(2-methylpentan-2-yl)triazole

4-[(3E,5E)-6-fluoroocta-1,3,5,7-tetraen-4-yl]-1-(2-methylpentan-2-yl)triazole (PubChem CID 167164547) has the molecular formula C16H22FN3 and a molecular weight of 275.37 g/mol. Its IUPAC name is 4-[(3E,5E)-6-fluoroocta-1,3,5,7-tetraen-4-yl]-1-(2-methylpentan-2-yl)triazole.

Molecular Properties

Compound Name4-[(3E,5E)-6-fluoroocta-1,3,5,7-tetraen-4-yl]-1-(2-methylpentan-2-yl)triazole
PubChem CID167164547
Molecular FormulaC16H22FN3
Molecular Weight275.37 g/mol
Exact Mass275.18
IUPAC Name4-[(3E,5E)-6-fluoroocta-1,3,5,7-tetraen-4-yl]-1-(2-methylpentan-2-yl)triazole
SMILESC=C/C=C(\C=C(\F)C=C)c1cn(C(C)(C)CCC)nn1
InChIInChI=1S/C16H22FN3/c1-6-9-13(11-14(17)8-3)15-12-20(19-18-15)16(4,5)10-7-2/h6,8-9,11-12H,1,3,7,10H2,2,4-5H3/b13-9+,14-11+
InChIKeyMHEXQKHMTNHGSU-IJFRVEDASA-N
XLogP4.42
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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-[(3E,5E)-6-fluoroocta-1,3,5,7-tetraen-4-yl]triazole
CID 146643716
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
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-Cyclopenta-1,3-dien-1-yl-1-dodecyltriazole
CID 68017485
1-Ethyl-4-penta-1,3-dien-3-yltriazole
CID 90775530
4-Prop-1-en-2-yl-1-(2-prop-2-enylpent-3-enyl)triazole
CID 91463054
4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methyltriazole
CID 118390954
1-methyl-4-[(3E,5Z)-5-methylhepta-1,3,5-trien-4-yl]triazole
CID 118390955

Frequently Asked Questions

What is the IUPAC name of 4-[(3E,5E)-6-fluoroocta-1,3,5,7-tetraen-4-yl]-1-(2-methylpentan-2-yl)triazole?
The IUPAC name of 4-[(3E,5E)-6-fluoroocta-1,3,5,7-tetraen-4-yl]-1-(2-methylpentan-2-yl)triazole (CID 167164547) is 4-[(3E,5E)-6-fluoroocta-1,3,5,7-tetraen-4-yl]-1-(2-methylpentan-2-yl)triazole.
What is the SMILES notation for 4-[(3E,5E)-6-fluoroocta-1,3,5,7-tetraen-4-yl]-1-(2-methylpentan-2-yl)triazole?
The canonical SMILES for 4-[(3E,5E)-6-fluoroocta-1,3,5,7-tetraen-4-yl]-1-(2-methylpentan-2-yl)triazole is C=C/C=C(\C=C(\F)C=C)c1cn(C(C)(C)CCC)nn1.
What is the InChIKey of 4-[(3E,5E)-6-fluoroocta-1,3,5,7-tetraen-4-yl]-1-(2-methylpentan-2-yl)triazole?
The InChIKey is MHEXQKHMTNHGSU-IJFRVEDASA-N. The full InChI is InChI=1S/C16H22FN3/c1-6-9-13(11-14(17)8-3)15-12-20(19-18-15)16(4,5)10-7-2/h6,8-9,11-12H,1,3,7,10H2,2,4-5H3/b13-9+,14-11+.
What are the key properties of 4-[(3E,5E)-6-fluoroocta-1,3,5,7-tetraen-4-yl]-1-(2-methylpentan-2-yl)triazole?
4-[(3E,5E)-6-fluoroocta-1,3,5,7-tetraen-4-yl]-1-(2-methylpentan-2-yl)triazole has a molecular weight of 275.37 g/mol, XLogP of 4.42, 7 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-(2-methylpentan-2-yl)triazole is sourced from PubChem (CID 167164547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).