3-(carboxymethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid

C6H4F3N3O4 — CID 162414391

IUPAC3-(carboxymethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESO=C(O)Cn1nnc(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C6H4F3N3O4/c7-6(8,9)4-3(5(15)16)12(11-10-4)1-2(13)14/h1H2,(H,13,14)(H,15,16)
InChIKeyNUJAHOXVKKFJJJ-UHFFFAOYSA-N
MW239.11 g/mol
LogP0.08
Rot. Bonds3

About 3-(carboxymethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid

3-(carboxymethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid (PubChem CID 162414391) has the molecular formula C6H4F3N3O4 and a molecular weight of 239.11 g/mol. Its IUPAC name is 3-(carboxymethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
PubChem CID162414391
Molecular FormulaC6H4F3N3O4
Molecular Weight239.11 g/mol
Exact Mass239.02
IUPAC Name3-(carboxymethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESO=C(O)Cn1nnc(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C6H4F3N3O4/c7-6(8,9)4-3(5(15)16)12(11-10-4)1-2(13)14/h1H2,(H,13,14)(H,15,16)
InChIKeyNUJAHOXVKKFJJJ-UHFFFAOYSA-N
XLogP0.08
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.11
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(2-ethoxy-2-oxoethyl)-5-(trifluoromethyl)triazole-4-carboxylate
CID 165140559
2-[4-amino-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid
CID 25247830
2-[4-oxo-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]acetic acid
CID 71185089
2-[5,5-difluoro-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid
CID 155337329
4-[5-ethoxycarbonyl-4-(trifluoromethyl)triazol-1-yl]benzoic acid
CID 162414875
2-[4,5-bis(chloromethyl)triazol-1-yl]acetic acid
CID 126666316
2-[3-amino-5-(trifluoromethyl)pyrazol-1-yl]acetic acid
CID 79872710
1-(cyanomethyl)-4-iodo-3-(trifluoromethyl)pyrazole-5-carboxylic acid
CID 121211570
ethyl 3-methylphosphanyl-5-(trifluoromethyl)triazole-4-carboxylate
CID 155020220
2-(4-methyl-5-trimethylsilyltriazol-1-yl)acetic acid
CID 69081936
1-(carboxymethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 82202252
1-(carboxymethyl)-5-pentan-3-yltriazole-4-carboxylic acid
CID 82202226

Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 3-(carboxymethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid (CID 162414391) is 3-(carboxymethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 3-(carboxymethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 3-(carboxymethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid is O=C(O)Cn1nnc(C(F)(F)F)c1C(=O)O.
What is the InChIKey of 3-(carboxymethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
The InChIKey is NUJAHOXVKKFJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F3N3O4/c7-6(8,9)4-3(5(15)16)12(11-10-4)1-2(13)14/h1H2,(H,13,14)(H,15,16).
What are the key properties of 3-(carboxymethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
3-(carboxymethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid has a molecular weight of 239.11 g/mol, XLogP of 0.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 162414391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).