1-[2-(methoxycarbonylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid

C8H7F3N4O5 — CID 102642681

IUPAC1-[2-(methoxycarbonylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESCOC(=O)NC(=O)Cn1nnc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C8H7F3N4O5/c1-20-7(19)12-3(16)2-15-5(8(9,10)11)4(6(17)18)13-14-15/h2H2,1H3,(H,17,18)(H,12,16,19)
InChIKeyHIRQZZFICVGUBN-UHFFFAOYSA-N
MW296.16 g/mol
LogP-0.12
Rot. Bonds3

About 1-[2-(methoxycarbonylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid

1-[2-(methoxycarbonylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid (PubChem CID 102642681) has the molecular formula C8H7F3N4O5 and a molecular weight of 296.16 g/mol. Its IUPAC name is 1-[2-(methoxycarbonylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(methoxycarbonylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
PubChem CID102642681
Molecular FormulaC8H7F3N4O5
Molecular Weight296.16 g/mol
Exact Mass296.04
IUPAC Name1-[2-(methoxycarbonylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESCOC(=O)NC(=O)Cn1nnc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C8H7F3N4O5/c1-20-7(19)12-3(16)2-15-5(8(9,10)11)4(6(17)18)13-14-15/h2H2,1H3,(H,17,18)(H,12,16,19)
InChIKeyHIRQZZFICVGUBN-UHFFFAOYSA-N
XLogP-0.12
TPSA123.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[2-(methoxycarbonylamino)-2-oxoethyl]-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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(methoxycarbonylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(methoxycarbonylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid (CID 102642681) is 1-[2-(methoxycarbonylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(methoxycarbonylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(methoxycarbonylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid is COC(=O)NC(=O)Cn1nnc(C(=O)O)c1C(F)(F)F.
What is the InChIKey of 1-[2-(methoxycarbonylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The InChIKey is HIRQZZFICVGUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N4O5/c1-20-7(19)12-3(16)2-15-5(8(9,10)11)4(6(17)18)13-14-15/h2H2,1H3,(H,17,18)(H,12,16,19).
What are the key properties of 1-[2-(methoxycarbonylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
1-[2-(methoxycarbonylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid has a molecular weight of 296.16 g/mol, XLogP of -0.12, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methoxycarbonylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102642681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).