1-(3,5-difluorophenyl)-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-amine

C16H8F6N4O2 — CID 134589674

IUPAC1-(3,5-difluorophenyl)-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-amine
SMILESFc1cc(F)cc(-n2cnc(Nc3ccc4c(c3)OC(F)(F)C(F)(F)O4)n2)c1
InChIInChI=1S/C16H8F6N4O2/c17-8-3-9(18)5-11(4-8)26-7-23-14(25-26)24-10-1-2-12-13(6-10)28-16(21,22)15(19,20)27-12/h1-7H,(H,24,25)
InChIKeyCYPFWIMBMLEQIO-UHFFFAOYSA-N
MW402.25 g/mol
LogP4.25
Rot. Bonds3

About 1-(3,5-difluorophenyl)-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-amine

1-(3,5-difluorophenyl)-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-amine (PubChem CID 134589674) has the molecular formula C16H8F6N4O2 and a molecular weight of 402.25 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-amine
PubChem CID134589674
Molecular FormulaC16H8F6N4O2
Molecular Weight402.25 g/mol
Exact Mass402.06
IUPAC Name1-(3,5-difluorophenyl)-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-amine
SMILESFc1cc(F)cc(-n2cnc(Nc3ccc4c(c3)OC(F)(F)C(F)(F)O4)n2)c1
InChIInChI=1S/C16H8F6N4O2/c17-8-3-9(18)5-11(4-8)26-7-23-14(25-26)24-10-1-2-12-13(6-10)28-16(21,22)15(19,20)27-12/h1-7H,(H,24,25)
InChIKeyCYPFWIMBMLEQIO-UHFFFAOYSA-N
XLogP4.25
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.25
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-difluorophenyl)-N-(3,4-dimethylphenyl)-1,2,4-triazol-3-amine
CID 142371450
1-(3,5-difluorophenyl)-N-(3-ethoxyphenyl)-1,2,4-triazol-3-amine
CID 134589675
1-(3,5-difluorophenyl)-N-[4-methyl-3-(3-morpholin-4-ylazetidin-1-yl)phenyl]-1,2,4-triazol-3-amine
CID 134606156
3-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-1-N-(2-methoxyethyl)-5-methylbenzene-1,3-diamine
CID 142371440
N-[3-(2,2-difluoroethoxy)-5-methylphenyl]-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine
CID 134589532
(5R)-5-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]-3,5-dimethyl-1,3-oxazolidin-2-one;molecular hydrogen
CID 159813135
1-(3,5-difluorophenyl)-N-[3-[(2S)-4-(oxetan-3-yl)morpholin-2-yl]phenyl]-1,2,4-triazol-3-amine
CID 134606077
1-(3,4-difluorophenyl)-N-(3-fluoro-5-methoxyphenyl)-1,2,4-triazol-3-amine
CID 134589554
1-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-3-N-[(2S)-3-methoxybutan-2-yl]-5-methylbenzene-1,3-diamine
CID 134606261
1-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-2-fluorophenyl]ethanol
CID 134590165
1-(3-fluorophenyl)-N-(3-propan-2-yloxyphenyl)-1,2,4-triazol-3-amine
CID 134589818
N-[[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]methyl]acetamide
CID 134605746

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-amine?
The IUPAC name of 1-(3,5-difluorophenyl)-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-amine (CID 134589674) is 1-(3,5-difluorophenyl)-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-amine.
What is the SMILES notation for 1-(3,5-difluorophenyl)-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-amine?
The canonical SMILES for 1-(3,5-difluorophenyl)-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-amine is Fc1cc(F)cc(-n2cnc(Nc3ccc4c(c3)OC(F)(F)C(F)(F)O4)n2)c1.
What is the InChIKey of 1-(3,5-difluorophenyl)-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-amine?
The InChIKey is CYPFWIMBMLEQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F6N4O2/c17-8-3-9(18)5-11(4-8)26-7-23-14(25-26)24-10-1-2-12-13(6-10)28-16(21,22)15(19,20)27-12/h1-7H,(H,24,25).
What are the key properties of 1-(3,5-difluorophenyl)-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-amine?
1-(3,5-difluorophenyl)-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-amine has a molecular weight of 402.25 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorophenyl)-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 134589674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).