(4-carbamoyl-2H-benzotriazol-5-yl) 2,2,2-trifluoroacetate

C9H5F3N4O3 — CID 68915363

IUPAC(4-carbamoyl-2H-benzotriazol-5-yl) 2,2,2-trifluoroacetate
SMILESNC(=O)c1c(OC(=O)C(F)(F)F)ccc2n[nH]nc12
InChIInChI=1S/C9H5F3N4O3/c10-9(11,12)8(18)19-4-2-1-3-6(15-16-14-3)5(4)7(13)17/h1-2H,(H2,13,17)(H,14,15,16)
InChIKeyGDVQTAGULKHMRU-UHFFFAOYSA-N
MW274.16 g/mol
LogP0.52
Rot. Bonds2

About (4-carbamoyl-2H-benzotriazol-5-yl) 2,2,2-trifluoroacetate

(4-carbamoyl-2H-benzotriazol-5-yl) 2,2,2-trifluoroacetate (PubChem CID 68915363) has the molecular formula C9H5F3N4O3 and a molecular weight of 274.16 g/mol. Its IUPAC name is (4-carbamoyl-2H-benzotriazol-5-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(4-carbamoyl-2H-benzotriazol-5-yl) 2,2,2-trifluoroacetate
PubChem CID68915363
Molecular FormulaC9H5F3N4O3
Molecular Weight274.16 g/mol
Exact Mass274.03
IUPAC Name(4-carbamoyl-2H-benzotriazol-5-yl) 2,2,2-trifluoroacetate
SMILESNC(=O)c1c(OC(=O)C(F)(F)F)ccc2n[nH]nc12
InChIInChI=1S/C9H5F3N4O3/c10-9(11,12)8(18)19-4-2-1-3-6(15-16-14-3)5(4)7(13)17/h1-2H,(H2,13,17)(H,14,15,16)
InChIKeyGDVQTAGULKHMRU-UHFFFAOYSA-N
XLogP0.52
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.16
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (4-carbamoyl-2H-benzotriazol-5-yl) 2,2,2-trifluoroacetate 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 (4-carbamoyl-2H-benzotriazol-5-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (4-carbamoyl-2H-benzotriazol-5-yl) 2,2,2-trifluoroacetate (CID 68915363) is (4-carbamoyl-2H-benzotriazol-5-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (4-carbamoyl-2H-benzotriazol-5-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (4-carbamoyl-2H-benzotriazol-5-yl) 2,2,2-trifluoroacetate is NC(=O)c1c(OC(=O)C(F)(F)F)ccc2n[nH]nc12.
What is the InChIKey of (4-carbamoyl-2H-benzotriazol-5-yl) 2,2,2-trifluoroacetate?
The InChIKey is GDVQTAGULKHMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3N4O3/c10-9(11,12)8(18)19-4-2-1-3-6(15-16-14-3)5(4)7(13)17/h1-2H,(H2,13,17)(H,14,15,16).
What are the key properties of (4-carbamoyl-2H-benzotriazol-5-yl) 2,2,2-trifluoroacetate?
(4-carbamoyl-2H-benzotriazol-5-yl) 2,2,2-trifluoroacetate has a molecular weight of 274.16 g/mol, XLogP of 0.52, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamoyl-2H-benzotriazol-5-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 68915363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).