ethyl 2-(3-fluoro-4-methylphenyl)-4-oxo-5-(trifluoromethyl)-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

C17H13F4N3O3 — CID 156365206

IUPACethyl 2-(3-fluoro-4-methylphenyl)-4-oxo-5-(trifluoromethyl)-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCCOC(=O)C1=CN2C(=C1C(F)(F)F)C(=O)NC(=N2)C3=CC(=C(C=C3)C)F
InChIInChI=1S/C17H13F4N3O3/c1-3-27-16(26)10-7-24-13(12(10)17(19,20)21)15(25)22-14(23-24)9-5-4-8(2)11(18)6-9/h4-7H,3H2,1-2H3,(H,22,23,25)
InChIKeyDVIGYOUPROWHFV-UHFFFAOYSA-N
MW383.30 g/mol
LogP3.40
Rot. Bonds4

About ethyl 2-(3-fluoro-4-methylphenyl)-4-oxo-5-(trifluoromethyl)-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

ethyl 2-(3-fluoro-4-methylphenyl)-4-oxo-5-(trifluoromethyl)-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (PubChem CID 156365206) has the molecular formula C17H13F4N3O3 and a molecular weight of 383.30 g/mol. Its IUPAC name is ethyl 2-(3-fluoro-4-methylphenyl)-4-oxo-5-(trifluoromethyl)-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-fluoro-4-methylphenyl)-4-oxo-5-(trifluoromethyl)-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
PubChem CID156365206
Molecular FormulaC17H13F4N3O3
Molecular Weight383.30 g/mol
Exact Mass383.09
IUPAC Nameethyl 2-(3-fluoro-4-methylphenyl)-4-oxo-5-(trifluoromethyl)-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCCOC(=O)C1=CN2C(=C1C(F)(F)F)C(=O)NC(=N2)C3=CC(=C(C=C3)C)F
InChIInChI=1S/C17H13F4N3O3/c1-3-27-16(26)10-7-24-13(12(10)17(19,20)21)15(25)22-14(23-24)9-5-4-8(2)11(18)6-9/h4-7H,3H2,1-2H3,(H,22,23,25)
InChIKeyDVIGYOUPROWHFV-UHFFFAOYSA-N
XLogP3.40
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity639

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.30
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-fluoro-4-methylphenyl)-4-oxo-5-(trifluoromethyl)-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The IUPAC name of ethyl 2-(3-fluoro-4-methylphenyl)-4-oxo-5-(trifluoromethyl)-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (CID 156365206) is ethyl 2-(3-fluoro-4-methylphenyl)-4-oxo-5-(trifluoromethyl)-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.
What is the SMILES notation for ethyl 2-(3-fluoro-4-methylphenyl)-4-oxo-5-(trifluoromethyl)-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The canonical SMILES for ethyl 2-(3-fluoro-4-methylphenyl)-4-oxo-5-(trifluoromethyl)-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is CCOC(=O)C1=CN2C(=C1C(F)(F)F)C(=O)NC(=N2)C3=CC(=C(C=C3)C)F.
What is the InChIKey of ethyl 2-(3-fluoro-4-methylphenyl)-4-oxo-5-(trifluoromethyl)-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The InChIKey is DVIGYOUPROWHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F4N3O3/c1-3-27-16(26)10-7-24-13(12(10)17(19,20)21)15(25)22-14(23-24)9-5-4-8(2)11(18)6-9/h4-7H,3H2,1-2H3,(H,22,23,25).
What are the key properties of ethyl 2-(3-fluoro-4-methylphenyl)-4-oxo-5-(trifluoromethyl)-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
ethyl 2-(3-fluoro-4-methylphenyl)-4-oxo-5-(trifluoromethyl)-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate has a molecular weight of 383.30 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-fluoro-4-methylphenyl)-4-oxo-5-(trifluoromethyl)-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is sourced from PubChem (CID 156365206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).