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

C15H6F15N3O — CID 139234292

IUPAC4-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1H-1,2,4-triazol-3-yl]phenol
SMILESOc1ccc(-c2n[nH]c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n2)cc1
InChIInChI=1S/C15H6F15N3O/c16-9(17,8-31-7(32-33-8)5-1-3-6(34)4-2-5)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)30/h1-4,34H,(H,31,32,33)
InChIKeyATMORYAUVOXZPY-UHFFFAOYSA-N
MW529.20 g/mol
LogP6.01
Rot. Bonds7

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

4-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1H-1,2,4-triazol-3-yl]phenol (PubChem CID 139234292) has the molecular formula C15H6F15N3O and a molecular weight of 529.20 g/mol. Its IUPAC name is 4-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1H-1,2,4-triazol-3-yl]phenol.

Molecular Properties

Compound Name4-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1H-1,2,4-triazol-3-yl]phenol
PubChem CID139234292
Molecular FormulaC15H6F15N3O
Molecular Weight529.20 g/mol
Exact Mass529.03
IUPAC Name4-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1H-1,2,4-triazol-3-yl]phenol
SMILESOc1ccc(-c2n[nH]c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n2)cc1
InChIInChI=1S/C15H6F15N3O/c16-9(17,8-31-7(32-33-8)5-1-3-6(34)4-2-5)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)30/h1-4,34H,(H,31,32,33)
InChIKeyATMORYAUVOXZPY-UHFFFAOYSA-N
XLogP6.01
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.20
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1H-1,2,4-triazol-3-yl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1H-1,2,4-triazol-3-yl]phenol?
The IUPAC name of 4-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1H-1,2,4-triazol-3-yl]phenol (CID 139234292) is 4-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1H-1,2,4-triazol-3-yl]phenol.
What is the SMILES notation for 4-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1H-1,2,4-triazol-3-yl]phenol?
The canonical SMILES for 4-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1H-1,2,4-triazol-3-yl]phenol is Oc1ccc(-c2n[nH]c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n2)cc1.
What is the InChIKey of 4-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1H-1,2,4-triazol-3-yl]phenol?
The InChIKey is ATMORYAUVOXZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H6F15N3O/c16-9(17,8-31-7(32-33-8)5-1-3-6(34)4-2-5)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)30/h1-4,34H,(H,31,32,33).
What are the key properties of 4-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1H-1,2,4-triazol-3-yl]phenol?
4-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1H-1,2,4-triazol-3-yl]phenol has a molecular weight of 529.20 g/mol, XLogP of 6.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1H-1,2,4-triazol-3-yl]phenol is sourced from PubChem (CID 139234292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).