(2-aminophenyl)-[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methanone

C16H11F3N4O — CID 71681841

IUPAC(2-aminophenyl)-[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methanone
SMILESNc1ccccc1C(=O)c1cn(-c2cccc(C(F)(F)F)c2)nn1
InChIInChI=1S/C16H11F3N4O/c17-16(18,19)10-4-3-5-11(8-10)23-9-14(21-22-23)15(24)12-6-1-2-7-13(12)20/h1-9H,20H2
InChIKeyBLZOSSTXXHTXFN-UHFFFAOYSA-N
MW332.29 g/mol
LogP3.10
Rot. Bonds3

About (2-aminophenyl)-[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methanone

(2-aminophenyl)-[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methanone (PubChem CID 71681841) has the molecular formula C16H11F3N4O and a molecular weight of 332.29 g/mol. Its IUPAC name is (2-aminophenyl)-[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methanone.

Molecular Properties

Compound Name(2-aminophenyl)-[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methanone
PubChem CID71681841
Molecular FormulaC16H11F3N4O
Molecular Weight332.29 g/mol
Exact Mass332.09
IUPAC Name(2-aminophenyl)-[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methanone
SMILESNc1ccccc1C(=O)c1cn(-c2cccc(C(F)(F)F)c2)nn1
InChIInChI=1S/C16H11F3N4O/c17-16(18,19)10-4-3-5-11(8-10)23-9-14(21-22-23)15(24)12-6-1-2-7-13(12)20/h1-9H,20H2
InChIKeyBLZOSSTXXHTXFN-UHFFFAOYSA-N
XLogP3.10
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.29
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-aminophenyl)-[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methanone?
The IUPAC name of (2-aminophenyl)-[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methanone (CID 71681841) is (2-aminophenyl)-[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methanone.
What is the SMILES notation for (2-aminophenyl)-[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methanone?
The canonical SMILES for (2-aminophenyl)-[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methanone is Nc1ccccc1C(=O)c1cn(-c2cccc(C(F)(F)F)c2)nn1.
What is the InChIKey of (2-aminophenyl)-[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methanone?
The InChIKey is BLZOSSTXXHTXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N4O/c17-16(18,19)10-4-3-5-11(8-10)23-9-14(21-22-23)15(24)12-6-1-2-7-13(12)20/h1-9H,20H2.
What are the key properties of (2-aminophenyl)-[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methanone?
(2-aminophenyl)-[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methanone has a molecular weight of 332.29 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminophenyl)-[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methanone is sourced from PubChem (CID 71681841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).