4-[(2E,4E)-5-fluorohepta-2,4,6-trien-3-yl]-1-methyltriazole

C10H12FN3 — CID 166900186

IUPAC4-[(2E,4E)-5-fluorohepta-2,4,6-trien-3-yl]-1-methyltriazole
SMILESC=C/C(F)=C\C(=C/C)c1cn(C)nn1
InChIInChI=1S/C10H12FN3/c1-4-8(6-9(11)5-2)10-7-14(3)13-12-10/h4-7H,2H2,1,3H3/b8-4+,9-6+
InChIKeyCWRBITGHNWKUJO-HNJDCKIISA-N
MW193.22 g/mol
LogP2.26
Rot. Bonds3

About 4-[(2E,4E)-5-fluorohepta-2,4,6-trien-3-yl]-1-methyltriazole

4-[(2E,4E)-5-fluorohepta-2,4,6-trien-3-yl]-1-methyltriazole (PubChem CID 166900186) has the molecular formula C10H12FN3 and a molecular weight of 193.22 g/mol. Its IUPAC name is 4-[(2E,4E)-5-fluorohepta-2,4,6-trien-3-yl]-1-methyltriazole.

Molecular Properties

Compound Name4-[(2E,4E)-5-fluorohepta-2,4,6-trien-3-yl]-1-methyltriazole
PubChem CID166900186
Molecular FormulaC10H12FN3
Molecular Weight193.22 g/mol
Exact Mass193.10
IUPAC Name4-[(2E,4E)-5-fluorohepta-2,4,6-trien-3-yl]-1-methyltriazole
SMILESC=C/C(F)=C\C(=C/C)c1cn(C)nn1
InChIInChI=1S/C10H12FN3/c1-4-8(6-9(11)5-2)10-7-14(3)13-12-10/h4-7H,2H2,1,3H3/b8-4+,9-6+
InChIKeyCWRBITGHNWKUJO-HNJDCKIISA-N
XLogP2.26
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.22
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(2E,4E)-5-fluorohepta-2,4,6-trien-3-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
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
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
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-[(2E,4E)-5-fluorohepta-2,4,6-trien-3-yl]-1-methyltriazole?
The IUPAC name of 4-[(2E,4E)-5-fluorohepta-2,4,6-trien-3-yl]-1-methyltriazole (CID 166900186) is 4-[(2E,4E)-5-fluorohepta-2,4,6-trien-3-yl]-1-methyltriazole.
What is the SMILES notation for 4-[(2E,4E)-5-fluorohepta-2,4,6-trien-3-yl]-1-methyltriazole?
The canonical SMILES for 4-[(2E,4E)-5-fluorohepta-2,4,6-trien-3-yl]-1-methyltriazole is C=C/C(F)=C\C(=C/C)c1cn(C)nn1.
What is the InChIKey of 4-[(2E,4E)-5-fluorohepta-2,4,6-trien-3-yl]-1-methyltriazole?
The InChIKey is CWRBITGHNWKUJO-HNJDCKIISA-N. The full InChI is InChI=1S/C10H12FN3/c1-4-8(6-9(11)5-2)10-7-14(3)13-12-10/h4-7H,2H2,1,3H3/b8-4+,9-6+.
What are the key properties of 4-[(2E,4E)-5-fluorohepta-2,4,6-trien-3-yl]-1-methyltriazole?
4-[(2E,4E)-5-fluorohepta-2,4,6-trien-3-yl]-1-methyltriazole has a molecular weight of 193.22 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E,4E)-5-fluorohepta-2,4,6-trien-3-yl]-1-methyltriazole is sourced from PubChem (CID 166900186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).