5-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine

C21H16F3N5O — CID 53476526

IUPAC5-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine
SMILESCc1cc(Oc2ccc(-c3nc(Nc4cccc(C(F)(F)F)c4)n[nH]3)cc2)ccn1
InChIInChI=1S/C21H16F3N5O/c1-13-11-18(9-10-25-13)30-17-7-5-14(6-8-17)19-27-20(29-28-19)26-16-4-2-3-15(12-16)21(22,23)24/h2-12H,1H3,(H2,26,27,28,29)
InChIKeyHBZSDLMNYYTIIY-UHFFFAOYSA-N
MW411.39 g/mol
LogP5.73
Rot. Bonds5

About 5-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine

5-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine (PubChem CID 53476526) has the molecular formula C21H16F3N5O and a molecular weight of 411.39 g/mol. Its IUPAC name is 5-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine
PubChem CID53476526
Molecular FormulaC21H16F3N5O
Molecular Weight411.39 g/mol
Exact Mass411.13
IUPAC Name5-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine
SMILESCc1cc(Oc2ccc(-c3nc(Nc4cccc(C(F)(F)F)c4)n[nH]3)cc2)ccn1
InChIInChI=1S/C21H16F3N5O/c1-13-11-18(9-10-25-13)30-17-7-5-14(6-8-17)19-27-20(29-28-19)26-16-4-2-3-15(12-16)21(22,23)24/h2-12H,1H3,(H2,26,27,28,29)
InChIKeyHBZSDLMNYYTIIY-UHFFFAOYSA-N
XLogP5.73
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.39
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine (CID 53476526) is 5-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine is Cc1cc(Oc2ccc(-c3nc(Nc4cccc(C(F)(F)F)c4)n[nH]3)cc2)ccn1.
What is the InChIKey of 5-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine?
The InChIKey is HBZSDLMNYYTIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O/c1-13-11-18(9-10-25-13)30-17-7-5-14(6-8-17)19-27-20(29-28-19)26-16-4-2-3-15(12-16)21(22,23)24/h2-12H,1H3,(H2,26,27,28,29).
What are the key properties of 5-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine?
5-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine has a molecular weight of 411.39 g/mol, XLogP of 5.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 53476526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).