1-[3,3,4,4-tetrafluoro-2-(1,2,4-triazol-4-yl)cyclobuten-1-yl]-1,2,4-triazole

C8H4F4N6 — CID 102418521

IUPAC1-[3,3,4,4-tetrafluoro-2-(1,2,4-triazol-4-yl)cyclobuten-1-yl]-1,2,4-triazole
SMILESFC1(F)C(n2cnnc2)=C(n2cncn2)C1(F)F
InChIInChI=1S/C8H4F4N6/c9-7(10)5(17-3-14-15-4-17)6(8(7,11)12)18-2-13-1-16-18/h1-4H
InChIKeyDVTAFKUUVOYMBF-UHFFFAOYSA-N
MW260.15 g/mol
LogP0.98
Rot. Bonds2

About 1-[3,3,4,4-tetrafluoro-2-(1,2,4-triazol-4-yl)cyclobuten-1-yl]-1,2,4-triazole

1-[3,3,4,4-tetrafluoro-2-(1,2,4-triazol-4-yl)cyclobuten-1-yl]-1,2,4-triazole (PubChem CID 102418521) has the molecular formula C8H4F4N6 and a molecular weight of 260.15 g/mol. Its IUPAC name is 1-[3,3,4,4-tetrafluoro-2-(1,2,4-triazol-4-yl)cyclobuten-1-yl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[3,3,4,4-tetrafluoro-2-(1,2,4-triazol-4-yl)cyclobuten-1-yl]-1,2,4-triazole
PubChem CID102418521
Molecular FormulaC8H4F4N6
Molecular Weight260.15 g/mol
Exact Mass260.04
IUPAC Name1-[3,3,4,4-tetrafluoro-2-(1,2,4-triazol-4-yl)cyclobuten-1-yl]-1,2,4-triazole
SMILESFC1(F)C(n2cnnc2)=C(n2cncn2)C1(F)F
InChIInChI=1S/C8H4F4N6/c9-7(10)5(17-3-14-15-4-17)6(8(7,11)12)18-2-13-1-16-18/h1-4H
InChIKeyDVTAFKUUVOYMBF-UHFFFAOYSA-N
XLogP0.98
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.15
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(1,2,4-triazol-1-yl)-1,3-thiazole
CID 141401341
6-methyl-2-(1,2,4-triazol-1-yl)pyridin-3-amine
CID 81132472
1-[3-((1,2-15N2)1,2,4-triazol-1-yl)phenyl]-(1,2-15N2)1,2,4-triazole
CID 71751577
2-chloro-5-(1,2,4-triazol-1-yl)pyrazine
CID 77231195
2,4-dioxido-6-(1,2,4-triazol-1-yl)-1,2,4,5-tetrazine-2,4-diium-3-amine
CID 136711092
1-(1,2,4-triazol-1-yl)phthalazine
CID 55239789
5-iodo-2-(1,2,4-triazol-1-yl)pyrimidine
CID 116649073
1,4-bis[4-(1,2,4-triazol-1-yl)phenyl]piperazine
CID 141429794
[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium
CID 7128983
5-bromo-2-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)pyridine
CID 106797313
1-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-triazole
CID 175197135
1-[4-(chloromethyl)-2,6-difluorophenyl]-1,2,4-triazole
CID 63077069

Frequently Asked Questions

What is the IUPAC name of 1-[3,3,4,4-tetrafluoro-2-(1,2,4-triazol-4-yl)cyclobuten-1-yl]-1,2,4-triazole?
The IUPAC name of 1-[3,3,4,4-tetrafluoro-2-(1,2,4-triazol-4-yl)cyclobuten-1-yl]-1,2,4-triazole (CID 102418521) is 1-[3,3,4,4-tetrafluoro-2-(1,2,4-triazol-4-yl)cyclobuten-1-yl]-1,2,4-triazole.
What is the SMILES notation for 1-[3,3,4,4-tetrafluoro-2-(1,2,4-triazol-4-yl)cyclobuten-1-yl]-1,2,4-triazole?
The canonical SMILES for 1-[3,3,4,4-tetrafluoro-2-(1,2,4-triazol-4-yl)cyclobuten-1-yl]-1,2,4-triazole is FC1(F)C(n2cnnc2)=C(n2cncn2)C1(F)F.
What is the InChIKey of 1-[3,3,4,4-tetrafluoro-2-(1,2,4-triazol-4-yl)cyclobuten-1-yl]-1,2,4-triazole?
The InChIKey is DVTAFKUUVOYMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F4N6/c9-7(10)5(17-3-14-15-4-17)6(8(7,11)12)18-2-13-1-16-18/h1-4H.
What are the key properties of 1-[3,3,4,4-tetrafluoro-2-(1,2,4-triazol-4-yl)cyclobuten-1-yl]-1,2,4-triazole?
1-[3,3,4,4-tetrafluoro-2-(1,2,4-triazol-4-yl)cyclobuten-1-yl]-1,2,4-triazole has a molecular weight of 260.15 g/mol, XLogP of 0.98, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3,4,4-tetrafluoro-2-(1,2,4-triazol-4-yl)cyclobuten-1-yl]-1,2,4-triazole is sourced from PubChem (CID 102418521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).