2-[2H-triazole-4-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid

C7H7F3N4O3 — CID 79261378

IUPAC2-[2H-triazole-4-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)c1cn[nH]n1
InChIInChI=1S/C7H7F3N4O3/c8-7(9,10)3-14(2-5(15)16)6(17)4-1-11-13-12-4/h1H,2-3H2,(H,15,16)(H,11,12,13)
InChIKeyNMYOLWUYGVNMEM-UHFFFAOYSA-N
MW252.15 g/mol
LogP-0.11
Rot. Bonds4

About 2-[2H-triazole-4-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid

2-[2H-triazole-4-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79261378) has the molecular formula C7H7F3N4O3 and a molecular weight of 252.15 g/mol. Its IUPAC name is 2-[2H-triazole-4-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2H-triazole-4-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79261378
Molecular FormulaC7H7F3N4O3
Molecular Weight252.15 g/mol
Exact Mass252.05
IUPAC Name2-[2H-triazole-4-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)c1cn[nH]n1
InChIInChI=1S/C7H7F3N4O3/c8-7(9,10)3-14(2-5(15)16)6(17)4-1-11-13-12-4/h1H,2-3H2,(H,15,16)(H,11,12,13)
InChIKeyNMYOLWUYGVNMEM-UHFFFAOYSA-N
XLogP-0.11
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.15
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2H-triazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 69455099
2H-triazol-4-yl-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 47336883
[4-(2,2-difluoroethyl)piperazin-1-yl]-(2H-triazol-4-yl)methanone
CID 49070014
2-[4-[Methyl(3,3,3-trifluoropropyl)carbamoyl]triazol-1-yl]acetic acid
CID 66287740
2-[4-(3,3,3-Trifluoropropylcarbamoyl)triazol-1-yl]acetic acid
CID 66288364
2-[4-[Ethyl(2,2,2-trifluoroethyl)carbamoyl]triazol-1-yl]acetic acid
CID 66289809
2-[4-[Cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]triazol-1-yl]acetic acid
CID 66290012
2-[4-[Methyl(2,2,2-trifluoroethyl)carbamoyl]triazol-1-yl]acetic acid
CID 66290204
2-[4-[Propyl(2,2,2-trifluoroethyl)carbamoyl]triazol-1-yl]acetic acid
CID 66290217
2-[4-[Propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]triazol-1-yl]acetic acid
CID 66290218
2-[4-(2,2,2-Trifluoroethylcarbamoyl)triazol-1-yl]acetic acid
CID 66290604
N-[2-(dimethylamino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide
CID 78970338

Frequently Asked Questions

What is the IUPAC name of 2-[2H-triazole-4-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[2H-triazole-4-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid (CID 79261378) is 2-[2H-triazole-4-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[2H-triazole-4-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[2H-triazole-4-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid is O=C(O)CN(CC(F)(F)F)C(=O)c1cn[nH]n1.
What is the InChIKey of 2-[2H-triazole-4-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is NMYOLWUYGVNMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N4O3/c8-7(9,10)3-14(2-5(15)16)6(17)4-1-11-13-12-4/h1H,2-3H2,(H,15,16)(H,11,12,13).
What are the key properties of 2-[2H-triazole-4-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid?
2-[2H-triazole-4-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 252.15 g/mol, XLogP of -0.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2H-triazole-4-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79261378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).