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. 2022 Jan 28;20(1):e07111. doi: 10.2903/j.efsa.2022.7111
Code/trivial name a IUPAC name/SMILES notation/InChiKey b Structural formula c
Tetraconazole

(RS)‐2‐(2,4‐dichlorophenyl)‐3‐(1H‐1,2,4‐triazol‐1‐yl)propyl‐1,1,2,2‐tetrafluoroethyl ether

FC(F)C(F)(F)OCC(Cn1cncn1)c1ccc(Cl)cc1Cl

LQDARGUHUSPFNL‐UHFFFAOYSA‐N

 graphic file with name EFS2-20-e07111-g009.jpg
Metabolite M14360‐acid

2‐(2,4‐dichlorophenyl)‐3‐(1H‐1,2,4‐triazol‐1‐yl)propanoic acid

OC(=O)C(Cn1cncn1)c1ccc(Cl)cc1Cl

MFGQUIFCNUUDBI‐UHFFFAOYSA‐N

 graphic file with name EFS2-20-e07111-g017.jpg
Triazole derivative metabolites

1,2,4‐triazole

1,2,4‐T

1H‐1,2,4‐triazole

c1ncnn1

NSPMIYGKQJPBQR‐UHFFFAOYSA‐N

 graphic file with name EFS2-20-e07111-g014.jpg

Triazole alanine

TA

3‐(1H‐1,2,4‐triazol‐1‐yl)‐D,L‐alanine

NC(Cn1cncn1)C(=O)O

XVWFTOJHOHJIMQ‐UHFFFAOYSA‐N

 graphic file with name EFS2-20-e07111-g016.jpg

Triazole acetic acid

TAA

1H‐1,2,4‐triazol‐1‐ylacetic acid

O = C(O)Cn1cncn1

RXDBSQXFIWBJSR‐UHFFFAOYSA‐N

 graphic file with name EFS2-20-e07111-g005.jpg

Triazole lactic acid or

Triazole hydroxy propionic acid

TLA

(2RS)‐2‐hydroxy‐3‐(1H‐1,2,4‐triazol‐1‐yl)propanoic acid

OC(Cn1cncn1)C(=O)O

KJRGHGWETVMENC‐UHFFFAOYSA‐N

 graphic file with name EFS2-20-e07111-g008.jpg

IUPAC: International Union of Pure and Applied Chemistry; SMILES: simplified molecular‐input line‐entry system; InChiKey: International Chemical Identifier Key.

a

The metabolite name in bold is the name used in the conclusion.

b

ACD/Name 2020.2.1 ACD/Labs 2020 Release (File version N15E41, Build 116563, 15 June 2020).

c

ACD/ChemSketch 2020.2.1 ACD/Labs 2020 Release (File version C25H41, Build 121153, 22 March 2021).