4-[2-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-triazol-3-yl]phenol

C16H8F15N3O — CID 139234291

IUPAC4-[2-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-triazol-3-yl]phenol
SMILESCn1nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc1-c1ccc(O)cc1
InChIInChI=1S/C16H8F15N3O/c1-34-8(6-2-4-7(35)5-3-6)32-9(33-34)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)31/h2-5,35H,1H3
InChIKeyUXZOGZFGEAUOKL-UHFFFAOYSA-N
MW543.23 g/mol
LogP6.02
Rot. Bonds7

About 4-[2-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-triazol-3-yl]phenol

4-[2-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-triazol-3-yl]phenol (PubChem CID 139234291) has the molecular formula C16H8F15N3O and a molecular weight of 543.23 g/mol. Its IUPAC name is 4-[2-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-triazol-3-yl]phenol.

Molecular Properties

Compound Name4-[2-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-triazol-3-yl]phenol
PubChem CID139234291
Molecular FormulaC16H8F15N3O
Molecular Weight543.23 g/mol
Exact Mass543.04
IUPAC Name4-[2-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-triazol-3-yl]phenol
SMILESCn1nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc1-c1ccc(O)cc1
InChIInChI=1S/C16H8F15N3O/c1-34-8(6-2-4-7(35)5-3-6)32-9(33-34)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)31/h2-5,35H,1H3
InChIKeyUXZOGZFGEAUOKL-UHFFFAOYSA-N
XLogP6.02
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.23
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-triazol-3-yl]phenol?
The IUPAC name of 4-[2-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-triazol-3-yl]phenol (CID 139234291) is 4-[2-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-triazol-3-yl]phenol.
What is the SMILES notation for 4-[2-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-triazol-3-yl]phenol?
The canonical SMILES for 4-[2-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-triazol-3-yl]phenol is Cn1nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc1-c1ccc(O)cc1.
What is the InChIKey of 4-[2-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-triazol-3-yl]phenol?
The InChIKey is UXZOGZFGEAUOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F15N3O/c1-34-8(6-2-4-7(35)5-3-6)32-9(33-34)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)31/h2-5,35H,1H3.
What are the key properties of 4-[2-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-triazol-3-yl]phenol?
4-[2-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-triazol-3-yl]phenol has a molecular weight of 543.23 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-triazol-3-yl]phenol is sourced from PubChem (CID 139234291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).