4-(2H-azirin-2-yl)-5-[4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]-2H-triazole

C18H12F4N4O — CID 170147334

IUPAC4-(2H-azirin-2-yl)-5-[4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]-2H-triazole
SMILESFC(F)C(F)(F)Oc1cccc(-c2ccc(-c3n[nH]nc3C3C=N3)cc2)c1
InChIInChI=1S/C18H12F4N4O/c19-17(20)18(21,22)27-13-3-1-2-12(8-13)10-4-6-11(7-5-10)15-16(14-9-23-14)25-26-24-15/h1-9,14,17H,(H,24,25,26)
InChIKeyUHPMIWCCXDMXGN-UHFFFAOYSA-N
MW376.31 g/mol
LogP4.50
Rot. Bonds6

About 4-(2H-azirin-2-yl)-5-[4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]-2H-triazole

4-(2H-azirin-2-yl)-5-[4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]-2H-triazole (PubChem CID 170147334) has the molecular formula C18H12F4N4O and a molecular weight of 376.31 g/mol. Its IUPAC name is 4-(2H-azirin-2-yl)-5-[4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]-2H-triazole.

Molecular Properties

Compound Name4-(2H-azirin-2-yl)-5-[4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]-2H-triazole
PubChem CID170147334
Molecular FormulaC18H12F4N4O
Molecular Weight376.31 g/mol
Exact Mass376.09
IUPAC Name4-(2H-azirin-2-yl)-5-[4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]-2H-triazole
SMILESFC(F)C(F)(F)Oc1cccc(-c2ccc(-c3n[nH]nc3C3C=N3)cc2)c1
InChIInChI=1S/C18H12F4N4O/c19-17(20)18(21,22)27-13-3-1-2-12(8-13)10-4-6-11(7-5-10)15-16(14-9-23-14)25-26-24-15/h1-9,14,17H,(H,24,25,26)
InChIKeyUHPMIWCCXDMXGN-UHFFFAOYSA-N
XLogP4.50
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.31
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzene
CID 57101918
potassium trifluoro-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]boranuide
CID 166000083
1-(difluoromethoxy)-3-[4-(trifluoromethoxy)phenyl]benzene
CID 134622409
1-methoxy-3-(1,1,2,2-tetrafluoroethoxy)benzene
CID 22508169
4-phenyl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-1,2,4-triazole-5-thione
CID 4776200
5-[3-(trifluoromethoxy)-5-[3-(trifluoromethoxy)phenyl]phenyl]-2H-triazole-4-carbonitrile
CID 122477181
[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine
CID 18407225
3-fluoro-5-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzaldehyde
CID 122475753
2-(difluoromethoxy)-4-[3-(trifluoromethoxy)phenyl]-1-(trifluoromethyl)benzene
CID 134622401
1-phenyl-3-(trifluoromethoxy)benzene
CID 46315186
5-[4-(3-methoxyphenyl)phenyl]-2H-triazole-4-carboxamide
CID 169402846
4-[3-(trifluoromethoxy)phenyl]pyridine
CID 46317167

Frequently Asked Questions

What is the IUPAC name of 4-(2H-azirin-2-yl)-5-[4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]-2H-triazole?
The IUPAC name of 4-(2H-azirin-2-yl)-5-[4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]-2H-triazole (CID 170147334) is 4-(2H-azirin-2-yl)-5-[4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]-2H-triazole.
What is the SMILES notation for 4-(2H-azirin-2-yl)-5-[4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]-2H-triazole?
The canonical SMILES for 4-(2H-azirin-2-yl)-5-[4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]-2H-triazole is FC(F)C(F)(F)Oc1cccc(-c2ccc(-c3n[nH]nc3C3C=N3)cc2)c1.
What is the InChIKey of 4-(2H-azirin-2-yl)-5-[4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]-2H-triazole?
The InChIKey is UHPMIWCCXDMXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F4N4O/c19-17(20)18(21,22)27-13-3-1-2-12(8-13)10-4-6-11(7-5-10)15-16(14-9-23-14)25-26-24-15/h1-9,14,17H,(H,24,25,26).
What are the key properties of 4-(2H-azirin-2-yl)-5-[4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]-2H-triazole?
4-(2H-azirin-2-yl)-5-[4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]-2H-triazole has a molecular weight of 376.31 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2H-azirin-2-yl)-5-[4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]-2H-triazole is sourced from PubChem (CID 170147334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).