5-[3-[(2,4,6-trifluorophenoxy)methyl]phenyl]-2H-triazol-4-amine

C15H11F3N4O — CID 170147376

IUPAC5-[3-[(2,4,6-trifluorophenoxy)methyl]phenyl]-2H-triazol-4-amine
SMILESNc1n[nH]nc1-c1cccc(COc2c(F)cc(F)cc2F)c1
InChIInChI=1S/C15H11F3N4O/c16-10-5-11(17)14(12(18)6-10)23-7-8-2-1-3-9(4-8)13-15(19)21-22-20-13/h1-6H,7H2,(H3,19,20,21,22)
InChIKeyVNKPHCUPCLIUEV-UHFFFAOYSA-N
MW320.27 g/mol
LogP3.05
Rot. Bonds4

About 5-[3-[(2,4,6-trifluorophenoxy)methyl]phenyl]-2H-triazol-4-amine

5-[3-[(2,4,6-trifluorophenoxy)methyl]phenyl]-2H-triazol-4-amine (PubChem CID 170147376) has the molecular formula C15H11F3N4O and a molecular weight of 320.27 g/mol. Its IUPAC name is 5-[3-[(2,4,6-trifluorophenoxy)methyl]phenyl]-2H-triazol-4-amine.

Molecular Properties

Compound Name5-[3-[(2,4,6-trifluorophenoxy)methyl]phenyl]-2H-triazol-4-amine
PubChem CID170147376
Molecular FormulaC15H11F3N4O
Molecular Weight320.27 g/mol
Exact Mass320.09
IUPAC Name5-[3-[(2,4,6-trifluorophenoxy)methyl]phenyl]-2H-triazol-4-amine
SMILESNc1n[nH]nc1-c1cccc(COc2c(F)cc(F)cc2F)c1
InChIInChI=1S/C15H11F3N4O/c16-10-5-11(17)14(12(18)6-10)23-7-8-2-1-3-9(4-8)13-15(19)21-22-20-13/h1-6H,7H2,(H3,19,20,21,22)
InChIKeyVNKPHCUPCLIUEV-UHFFFAOYSA-N
XLogP3.05
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2,4,6-trifluorophenoxy)methyl]phenyl]-2H-triazol-4-amine?
The IUPAC name of 5-[3-[(2,4,6-trifluorophenoxy)methyl]phenyl]-2H-triazol-4-amine (CID 170147376) is 5-[3-[(2,4,6-trifluorophenoxy)methyl]phenyl]-2H-triazol-4-amine.
What is the SMILES notation for 5-[3-[(2,4,6-trifluorophenoxy)methyl]phenyl]-2H-triazol-4-amine?
The canonical SMILES for 5-[3-[(2,4,6-trifluorophenoxy)methyl]phenyl]-2H-triazol-4-amine is Nc1n[nH]nc1-c1cccc(COc2c(F)cc(F)cc2F)c1.
What is the InChIKey of 5-[3-[(2,4,6-trifluorophenoxy)methyl]phenyl]-2H-triazol-4-amine?
The InChIKey is VNKPHCUPCLIUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N4O/c16-10-5-11(17)14(12(18)6-10)23-7-8-2-1-3-9(4-8)13-15(19)21-22-20-13/h1-6H,7H2,(H3,19,20,21,22).
What are the key properties of 5-[3-[(2,4,6-trifluorophenoxy)methyl]phenyl]-2H-triazol-4-amine?
5-[3-[(2,4,6-trifluorophenoxy)methyl]phenyl]-2H-triazol-4-amine has a molecular weight of 320.27 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2,4,6-trifluorophenoxy)methyl]phenyl]-2H-triazol-4-amine is sourced from PubChem (CID 170147376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).