[2-(5-ethoxycarbonyl-2H-triazol-4-yl)-4-fluorophenyl]-trifluoroboranuide

C11H9BF4N3O2- — CID 169401874

IUPAC[2-(5-ethoxycarbonyl-2H-triazol-4-yl)-4-fluorophenyl]-trifluoroboranuide
SMILESCCOC(=O)c1n[nH]nc1-c1cc(F)ccc1[B-](F)(F)F
InChIInChI=1S/C11H9BF4N3O2/c1-2-21-11(20)10-9(17-19-18-10)7-5-6(13)3-4-8(7)12(14,15)16/h3-5H,2H2,1H3,(H,17,18,19)/q-1
InChIKeyMPMMQTVPHWMMEO-UHFFFAOYSA-N
MW302.02 g/mol
LogP1.84
Rot. Bonds4

About [2-(5-ethoxycarbonyl-2H-triazol-4-yl)-4-fluorophenyl]-trifluoroboranuide

[2-(5-ethoxycarbonyl-2H-triazol-4-yl)-4-fluorophenyl]-trifluoroboranuide (PubChem CID 169401874) has the molecular formula C11H9BF4N3O2- and a molecular weight of 302.02 g/mol. Its IUPAC name is [2-(5-ethoxycarbonyl-2H-triazol-4-yl)-4-fluorophenyl]-trifluoroboranuide.

Molecular Properties

Compound Name[2-(5-ethoxycarbonyl-2H-triazol-4-yl)-4-fluorophenyl]-trifluoroboranuide
PubChem CID169401874
Molecular FormulaC11H9BF4N3O2-
Molecular Weight302.02 g/mol
Exact Mass302.07
IUPAC Name[2-(5-ethoxycarbonyl-2H-triazol-4-yl)-4-fluorophenyl]-trifluoroboranuide
SMILESCCOC(=O)c1n[nH]nc1-c1cc(F)ccc1[B-](F)(F)F
InChIInChI=1S/C11H9BF4N3O2/c1-2-21-11(20)10-9(17-19-18-10)7-5-6(13)3-4-8(7)12(14,15)16/h3-5H,2H2,1H3,(H,17,18,19)/q-1
InChIKeyMPMMQTVPHWMMEO-UHFFFAOYSA-N
XLogP1.84
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.02
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-(5-ethoxycarbonyl-2H-triazol-4-yl)-4-fluorophenyl]-trifluoroboranuide 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

ethyl 5-(2-chloro-4-fluorophenyl)-2H-triazole-4-carboxylate
CID 169399029
ethyl 5-[5-(4-fluorophenyl)-2-hydroxyphenyl]-2H-triazole-4-carboxylate
CID 169401903
ethyl 5-(4-fluoro-2-phenoxyphenyl)-2H-triazole-4-carboxylate
CID 169401950
ethyl 5-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2H-triazole-4-carboxylate
CID 169400231
ethyl 5-(3,5-difluoro-2-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169400127
ethyl 5-(2,3-difluoro-4-methylphenyl)-2H-triazole-4-carboxylate
CID 169401605
ethyl 5-[2-(4-fluorophenoxy)phenyl]-2H-triazole-4-carboxylate
CID 169399795
ethyl 5-(2-bromo-5-fluoro-3-iodophenyl)-2H-triazole-4-carboxylate
CID 169401409
ethyl 5-[2-(butoxymethyl)-4-fluorophenyl]-2H-triazole-4-carboxylate
CID 169399756
ethyl 5-[4-fluoro-2-(prop-2-enoxymethyl)phenyl]-2H-triazole-4-carboxylate
CID 169399760
ethyl 5-(4-bromo-2-methylphenyl)-2H-triazole-4-carboxylate
CID 169399200
ethyl 5-[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate
CID 169400714

Frequently Asked Questions

What is the IUPAC name of [2-(5-ethoxycarbonyl-2H-triazol-4-yl)-4-fluorophenyl]-trifluoroboranuide?
The IUPAC name of [2-(5-ethoxycarbonyl-2H-triazol-4-yl)-4-fluorophenyl]-trifluoroboranuide (CID 169401874) is [2-(5-ethoxycarbonyl-2H-triazol-4-yl)-4-fluorophenyl]-trifluoroboranuide.
What is the SMILES notation for [2-(5-ethoxycarbonyl-2H-triazol-4-yl)-4-fluorophenyl]-trifluoroboranuide?
The canonical SMILES for [2-(5-ethoxycarbonyl-2H-triazol-4-yl)-4-fluorophenyl]-trifluoroboranuide is CCOC(=O)c1n[nH]nc1-c1cc(F)ccc1[B-](F)(F)F.
What is the InChIKey of [2-(5-ethoxycarbonyl-2H-triazol-4-yl)-4-fluorophenyl]-trifluoroboranuide?
The InChIKey is MPMMQTVPHWMMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BF4N3O2/c1-2-21-11(20)10-9(17-19-18-10)7-5-6(13)3-4-8(7)12(14,15)16/h3-5H,2H2,1H3,(H,17,18,19)/q-1.
What are the key properties of [2-(5-ethoxycarbonyl-2H-triazol-4-yl)-4-fluorophenyl]-trifluoroboranuide?
[2-(5-ethoxycarbonyl-2H-triazol-4-yl)-4-fluorophenyl]-trifluoroboranuide has a molecular weight of 302.02 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-ethoxycarbonyl-2H-triazol-4-yl)-4-fluorophenyl]-trifluoroboranuide is sourced from PubChem (CID 169401874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).