1-(3-amino-3-oxopropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid

C7H7F3N4O3 — CID 102642731

IUPAC1-(3-amino-3-oxopropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESNC(=O)CCn1nnc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C7H7F3N4O3/c8-7(9,10)5-4(6(16)17)12-13-14(5)2-1-3(11)15/h1-2H2,(H2,11,15)(H,16,17)
InChIKeyJIDVYLZLJMUVEW-UHFFFAOYSA-N
MW252.15 g/mol
LogP-0.13
Rot. Bonds4

About 1-(3-amino-3-oxopropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid

1-(3-amino-3-oxopropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid (PubChem CID 102642731) has the molecular formula C7H7F3N4O3 and a molecular weight of 252.15 g/mol. Its IUPAC name is 1-(3-amino-3-oxopropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-amino-3-oxopropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
PubChem CID102642731
Molecular FormulaC7H7F3N4O3
Molecular Weight252.15 g/mol
Exact Mass252.05
IUPAC Name1-(3-amino-3-oxopropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESNC(=O)CCn1nnc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C7H7F3N4O3/c8-7(9,10)5-4(6(16)17)12-13-14(5)2-1-3(11)15/h1-2H2,(H2,11,15)(H,16,17)
InChIKeyJIDVYLZLJMUVEW-UHFFFAOYSA-N
XLogP-0.13
TPSA111.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.15
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(3-amino-3-oxopropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642856
1-prop-2-enyl-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 82204447
1-benzyl-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 66849727
1-(2-hydroxy-3-methylbutyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 114249970
1-[[4-(hydroxymethyl)phenyl]methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642841
1-(2-hydroxy-2,3-dimethylbutyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642787
1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 94942577
1-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642919
1-[3-(oxolan-2-yl)propyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642707
1-(thiophen-3-ylmethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642933
1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642733
1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642926

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-3-oxopropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(3-amino-3-oxopropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid (CID 102642731) is 1-(3-amino-3-oxopropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-amino-3-oxopropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(3-amino-3-oxopropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid is NC(=O)CCn1nnc(C(=O)O)c1C(F)(F)F.
What is the InChIKey of 1-(3-amino-3-oxopropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
The InChIKey is JIDVYLZLJMUVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N4O3/c8-7(9,10)5-4(6(16)17)12-13-14(5)2-1-3(11)15/h1-2H2,(H2,11,15)(H,16,17).
What are the key properties of 1-(3-amino-3-oxopropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
1-(3-amino-3-oxopropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid has a molecular weight of 252.15 g/mol, XLogP of -0.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-3-oxopropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102642731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).