3,3,3-trifluoro-2-methyl-2-(2H-triazole-4-carbonylamino)propanoic acid

C7H7F3N4O3 — CID 79795230

IUPAC3,3,3-trifluoro-2-methyl-2-(2H-triazole-4-carbonylamino)propanoic acid
SMILESCC(NC(=O)c1cn[nH]n1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C7H7F3N4O3/c1-6(5(16)17,7(8,9)10)12-4(15)3-2-11-14-13-3/h2H,1H3,(H,12,15)(H,16,17)(H,11,13,14)
InChIKeyOVMGFJOQRMBPML-UHFFFAOYSA-N
MW252.15 g/mol
LogP-0.06
Rot. Bonds3

About 3,3,3-trifluoro-2-methyl-2-(2H-triazole-4-carbonylamino)propanoic acid

3,3,3-trifluoro-2-methyl-2-(2H-triazole-4-carbonylamino)propanoic acid (PubChem CID 79795230) has the molecular formula C7H7F3N4O3 and a molecular weight of 252.15 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-(2H-triazole-4-carbonylamino)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-(2H-triazole-4-carbonylamino)propanoic acid
PubChem CID79795230
Molecular FormulaC7H7F3N4O3
Molecular Weight252.15 g/mol
Exact Mass252.05
IUPAC Name3,3,3-trifluoro-2-methyl-2-(2H-triazole-4-carbonylamino)propanoic acid
SMILESCC(NC(=O)c1cn[nH]n1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C7H7F3N4O3/c1-6(5(16)17,7(8,9)10)12-4(15)3-2-11-14-13-3/h2H,1H3,(H,12,15)(H,16,17)(H,11,13,14)
InChIKeyOVMGFJOQRMBPML-UHFFFAOYSA-N
XLogP-0.06
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.15
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2H-triazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 69455099
2-[2H-triazole-4-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79261378
2-[[1-(Azetidin-3-yl)triazole-4-carbonyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79790889
3,3,3-Trifluoro-2-methyl-2-(1,2,5-thiadiazole-3-carbonylamino)propanoic acid
CID 79795233
2-[[1-(2-Aminoethyl)triazole-4-carbonyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79798825
N-(3,3,3-trifluoro-2-hydroxypropyl)-2H-triazole-4-carboxamide
CID 103726457
N-[1-(trifluoromethyl)cyclopropyl]-2H-triazole-4-carboxamide
CID 106213868
2-[4-[[1-(Trifluoromethyl)cyclopropyl]carbamoyl]triazol-1-yl]acetic acid
CID 106216697
N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2H-triazole-4-carboxamide
CID 112733475
N-(1-fluoro-2-methylpropan-2-yl)-2H-triazole-4-carboxamide
CID 130635171
N-tert-butyl-2H-triazole-4-carboxamide
CID 61244635
2-[2-[(1-Iodotriazole-4-carbonyl)amino]propanoylamino]propanoic acid
CID 67963503

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-(2H-triazole-4-carbonylamino)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-(2H-triazole-4-carbonylamino)propanoic acid (CID 79795230) is 3,3,3-trifluoro-2-methyl-2-(2H-triazole-4-carbonylamino)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-(2H-triazole-4-carbonylamino)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-(2H-triazole-4-carbonylamino)propanoic acid is CC(NC(=O)c1cn[nH]n1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-(2H-triazole-4-carbonylamino)propanoic acid?
The InChIKey is OVMGFJOQRMBPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N4O3/c1-6(5(16)17,7(8,9)10)12-4(15)3-2-11-14-13-3/h2H,1H3,(H,12,15)(H,16,17)(H,11,13,14).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-(2H-triazole-4-carbonylamino)propanoic acid?
3,3,3-trifluoro-2-methyl-2-(2H-triazole-4-carbonylamino)propanoic acid has a molecular weight of 252.15 g/mol, XLogP of -0.06, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-(2H-triazole-4-carbonylamino)propanoic acid is sourced from PubChem (CID 79795230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).