3-[(E)-but-2-en-2-yl]-5-[1-[(2Z,4E)-1-fluorohepta-2,4-dien-4-yl]cyclobutyl]-4-methyl-1,2,4-triazole

C18H26FN3 — CID 142840500

IUPAC3-[(E)-but-2-en-2-yl]-5-[1-[(2Z,4E)-1-fluorohepta-2,4-dien-4-yl]cyclobutyl]-4-methyl-1,2,4-triazole
SMILESC/C=C(\C)c1nnc(C2(C(/C=C\CF)=C/CC)CCC2)n1C
InChIInChI=1S/C18H26FN3/c1-5-9-15(10-7-13-19)18(11-8-12-18)17-21-20-16(22(17)4)14(3)6-2/h6-7,9-10H,5,8,11-13H2,1-4H3/b10-7-,14-6+,15-9+
InChIKeyUWMXAVXKAWNMDF-QINRKKMFSA-N
MW303.43 g/mol
LogP4.52
Rot. Bonds6

About 3-[(E)-but-2-en-2-yl]-5-[1-[(2Z,4E)-1-fluorohepta-2,4-dien-4-yl]cyclobutyl]-4-methyl-1,2,4-triazole

3-[(E)-but-2-en-2-yl]-5-[1-[(2Z,4E)-1-fluorohepta-2,4-dien-4-yl]cyclobutyl]-4-methyl-1,2,4-triazole (PubChem CID 142840500) has the molecular formula C18H26FN3 and a molecular weight of 303.43 g/mol. Its IUPAC name is 3-[(E)-but-2-en-2-yl]-5-[1-[(2Z,4E)-1-fluorohepta-2,4-dien-4-yl]cyclobutyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(E)-but-2-en-2-yl]-5-[1-[(2Z,4E)-1-fluorohepta-2,4-dien-4-yl]cyclobutyl]-4-methyl-1,2,4-triazole
PubChem CID142840500
Molecular FormulaC18H26FN3
Molecular Weight303.43 g/mol
Exact Mass303.21
IUPAC Name3-[(E)-but-2-en-2-yl]-5-[1-[(2Z,4E)-1-fluorohepta-2,4-dien-4-yl]cyclobutyl]-4-methyl-1,2,4-triazole
SMILESC/C=C(\C)c1nnc(C2(C(/C=C\CF)=C/CC)CCC2)n1C
InChIInChI=1S/C18H26FN3/c1-5-9-15(10-7-13-19)18(11-8-12-18)17-21-20-16(22(17)4)14(3)6-2/h6-7,9-10H,5,8,11-13H2,1-4H3/b10-7-,14-6+,15-9+
InChIKeyUWMXAVXKAWNMDF-QINRKKMFSA-N
XLogP4.52
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 54.52
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

3-[3,3-difluoro-1-[(1E,3Z,7Z)-4-methylcycloocta-1,3,7-trien-1-yl]cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 142840593
3-[1-(3,4-Difluorocyclohexa-1,5-dien-1-yl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 149583058
3-(1-cyclohepta-1,3,6-trien-1-ylcyclobutyl)-5-[(E)-3,4-diethylhex-4-en-3-yl]-4-methyl-1,2,4-triazole;ethane;ethene;prop-1-ene
CID 143046816
3-Cyclohepta-1,4,6-trien-1-yl-4-methyl-5-(2-methylpent-4-en-2-yl)-1,2,4-triazole
CID 143307307
3-(2-Chlorocyclohexa-2,4-dien-1-yl)-5-(3-fluoro-1-phenylcyclobutyl)-4-methyl-1,2,4-triazole;uranium
CID 163947383
3-(1-Cyclohexa-1,5-dien-1-yl-3-methylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 164164503
3-[1-[(3E)-5-bromohexa-1,3,5-trien-3-yl]-3,3-dimethylcyclobutyl]-4-methyl-1,2,4-triazole
CID 166079781
CID 178023089
CID 178023089
3-[1-[(2E,4Z)-hexa-2,4-dien-2-yl]cyclopropyl]-4,5-dimethyl-1,2,4-triazole
CID 143046720
3-(1-cyclohepta-1,3,6-trien-1-ylcyclobutyl)-5-[(E)-3,4-diethylhex-4-en-3-yl]-4-methyl-1,2,4-triazole
CID 143046817
3-[1-[(Z,2Z)-2-ethylidenehex-3-enyl]cyclopropyl]-4,5-dimethyl-1,2,4-triazole
CID 143046830

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-but-2-en-2-yl]-5-[1-[(2Z,4E)-1-fluorohepta-2,4-dien-4-yl]cyclobutyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(E)-but-2-en-2-yl]-5-[1-[(2Z,4E)-1-fluorohepta-2,4-dien-4-yl]cyclobutyl]-4-methyl-1,2,4-triazole (CID 142840500) is 3-[(E)-but-2-en-2-yl]-5-[1-[(2Z,4E)-1-fluorohepta-2,4-dien-4-yl]cyclobutyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(E)-but-2-en-2-yl]-5-[1-[(2Z,4E)-1-fluorohepta-2,4-dien-4-yl]cyclobutyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(E)-but-2-en-2-yl]-5-[1-[(2Z,4E)-1-fluorohepta-2,4-dien-4-yl]cyclobutyl]-4-methyl-1,2,4-triazole is C/C=C(\C)c1nnc(C2(C(/C=C\CF)=C/CC)CCC2)n1C.
What is the InChIKey of 3-[(E)-but-2-en-2-yl]-5-[1-[(2Z,4E)-1-fluorohepta-2,4-dien-4-yl]cyclobutyl]-4-methyl-1,2,4-triazole?
The InChIKey is UWMXAVXKAWNMDF-QINRKKMFSA-N. The full InChI is InChI=1S/C18H26FN3/c1-5-9-15(10-7-13-19)18(11-8-12-18)17-21-20-16(22(17)4)14(3)6-2/h6-7,9-10H,5,8,11-13H2,1-4H3/b10-7-,14-6+,15-9+.
What are the key properties of 3-[(E)-but-2-en-2-yl]-5-[1-[(2Z,4E)-1-fluorohepta-2,4-dien-4-yl]cyclobutyl]-4-methyl-1,2,4-triazole?
3-[(E)-but-2-en-2-yl]-5-[1-[(2Z,4E)-1-fluorohepta-2,4-dien-4-yl]cyclobutyl]-4-methyl-1,2,4-triazole has a molecular weight of 303.43 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-but-2-en-2-yl]-5-[1-[(2Z,4E)-1-fluorohepta-2,4-dien-4-yl]cyclobutyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 142840500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).