5-[5-(6,7-difluorocyclohepta-1,4,6-trien-1-yl)hexyl]-3-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazole

C19H22F5N3 — CID 143218063

IUPAC5-[5-(6,7-difluorocyclohepta-1,4,6-trien-1-yl)hexyl]-3-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazole
SMILESCC(CCCCc1nc(C2(C(F)(F)F)CC2)n[nH]1)C1=CCC=CC(F)=C1F
InChIInChI=1S/C19H22F5N3/c1-12(13-7-3-4-8-14(20)16(13)21)6-2-5-9-15-25-17(27-26-15)18(10-11-18)19(22,23)24/h4,7-8,12H,2-3,5-6,9-11H2,1H3,(H,25,26,27)
InChIKeyZOZUOFIXIBDGOM-UHFFFAOYSA-N
MW387.40 g/mol
LogP5.78
Rot. Bonds7

About 5-[5-(6,7-difluorocyclohepta-1,4,6-trien-1-yl)hexyl]-3-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazole

5-[5-(6,7-difluorocyclohepta-1,4,6-trien-1-yl)hexyl]-3-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazole (PubChem CID 143218063) has the molecular formula C19H22F5N3 and a molecular weight of 387.40 g/mol. Its IUPAC name is 5-[5-(6,7-difluorocyclohepta-1,4,6-trien-1-yl)hexyl]-3-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[5-(6,7-difluorocyclohepta-1,4,6-trien-1-yl)hexyl]-3-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazole
PubChem CID143218063
Molecular FormulaC19H22F5N3
Molecular Weight387.40 g/mol
Exact Mass387.17
IUPAC Name5-[5-(6,7-difluorocyclohepta-1,4,6-trien-1-yl)hexyl]-3-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazole
SMILESCC(CCCCc1nc(C2(C(F)(F)F)CC2)n[nH]1)C1=CCC=CC(F)=C1F
InChIInChI=1S/C19H22F5N3/c1-12(13-7-3-4-8-14(20)16(13)21)6-2-5-9-15-25-17(27-26-15)18(10-11-18)19(22,23)24/h4,7-8,12H,2-3,5-6,9-11H2,1H3,(H,25,26,27)
InChIKeyZOZUOFIXIBDGOM-UHFFFAOYSA-N
XLogP5.78
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.40
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(5,7-difluorocyclohepta-1,3,5-trien-1-yl)pentyl]-5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
CID 143218128
5-heptyl-3-[1-[(3E)-6-methylhepta-1,3,5-trien-3-yl]cyclopentyl]-1H-1,2,4-triazole
CID 142840529
3-(1-cyclopropylethenyl)-5-[3-(2-methylcyclohexa-2,4-dien-1-yl)butyl]-1H-1,2,4-triazole
CID 175613552

Frequently Asked Questions

What is the IUPAC name of 5-[5-(6,7-difluorocyclohepta-1,4,6-trien-1-yl)hexyl]-3-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[5-(6,7-difluorocyclohepta-1,4,6-trien-1-yl)hexyl]-3-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazole (CID 143218063) is 5-[5-(6,7-difluorocyclohepta-1,4,6-trien-1-yl)hexyl]-3-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[5-(6,7-difluorocyclohepta-1,4,6-trien-1-yl)hexyl]-3-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[5-(6,7-difluorocyclohepta-1,4,6-trien-1-yl)hexyl]-3-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazole is CC(CCCCc1nc(C2(C(F)(F)F)CC2)n[nH]1)C1=CCC=CC(F)=C1F.
What is the InChIKey of 5-[5-(6,7-difluorocyclohepta-1,4,6-trien-1-yl)hexyl]-3-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazole?
The InChIKey is ZOZUOFIXIBDGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F5N3/c1-12(13-7-3-4-8-14(20)16(13)21)6-2-5-9-15-25-17(27-26-15)18(10-11-18)19(22,23)24/h4,7-8,12H,2-3,5-6,9-11H2,1H3,(H,25,26,27).
What are the key properties of 5-[5-(6,7-difluorocyclohepta-1,4,6-trien-1-yl)hexyl]-3-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazole?
5-[5-(6,7-difluorocyclohepta-1,4,6-trien-1-yl)hexyl]-3-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazole has a molecular weight of 387.40 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(6,7-difluorocyclohepta-1,4,6-trien-1-yl)hexyl]-3-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazole is sourced from PubChem (CID 143218063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).