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

C20H13ClF3N5O — CID 53476184

IUPAC5-[4-[(2-chloro-4-pyridinyl)oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine
SMILESFC(F)(F)c1cccc(Nc2n[nH]c(-c3ccc(Oc4ccnc(Cl)c4)cc3)n2)c1
InChIInChI=1S/C20H13ClF3N5O/c21-17-11-16(8-9-25-17)30-15-6-4-12(5-7-15)18-27-19(29-28-18)26-14-3-1-2-13(10-14)20(22,23)24/h1-11H,(H2,26,27,28,29)
InChIKeyQQCHFHCBBGEGOB-UHFFFAOYSA-N
MW431.81 g/mol
LogP6.07
Rot. Bonds5

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

5-[4-[(2-chloro-4-pyridinyl)oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine (PubChem CID 53476184) has the molecular formula C20H13ClF3N5O and a molecular weight of 431.81 g/mol. Its IUPAC name is 5-[4-[(2-chloro-4-pyridinyl)oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[4-[(2-chloro-4-pyridinyl)oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine
PubChem CID53476184
Molecular FormulaC20H13ClF3N5O
Molecular Weight431.81 g/mol
Exact Mass431.08
IUPAC Name5-[4-[(2-chloro-4-pyridinyl)oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine
SMILESFC(F)(F)c1cccc(Nc2n[nH]c(-c3ccc(Oc4ccnc(Cl)c4)cc3)n2)c1
InChIInChI=1S/C20H13ClF3N5O/c21-17-11-16(8-9-25-17)30-15-6-4-12(5-7-15)18-27-19(29-28-18)26-14-3-1-2-13(10-14)20(22,23)24/h1-11H,(H2,26,27,28,29)
InChIKeyQQCHFHCBBGEGOB-UHFFFAOYSA-N
XLogP6.07
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.81
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2-chloro-4-pyridinyl)oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-[4-[(2-chloro-4-pyridinyl)oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine (CID 53476184) is 5-[4-[(2-chloro-4-pyridinyl)oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[4-[(2-chloro-4-pyridinyl)oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[4-[(2-chloro-4-pyridinyl)oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine is FC(F)(F)c1cccc(Nc2n[nH]c(-c3ccc(Oc4ccnc(Cl)c4)cc3)n2)c1.
What is the InChIKey of 5-[4-[(2-chloro-4-pyridinyl)oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine?
The InChIKey is QQCHFHCBBGEGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N5O/c21-17-11-16(8-9-25-17)30-15-6-4-12(5-7-15)18-27-19(29-28-18)26-14-3-1-2-13(10-14)20(22,23)24/h1-11H,(H2,26,27,28,29).
What are the key properties of 5-[4-[(2-chloro-4-pyridinyl)oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine?
5-[4-[(2-chloro-4-pyridinyl)oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine has a molecular weight of 431.81 g/mol, XLogP of 6.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2-chloro-4-pyridinyl)oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 53476184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).