4-(trifluoromethyl)-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one

C7H4F3N3O — CID 2726664

IUPAC4-(trifluoromethyl)-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
SMILESO=c1[nH]nc(C(F)(F)F)n2cccc12
InChIInChI=1S/C7H4F3N3O/c8-7(9,10)6-12-11-5(14)4-2-1-3-13(4)6/h1-3H,(H,11,14)
InChIKeyLUOLHQMDXCAAJV-UHFFFAOYSA-N
MW203.12 g/mol
LogP1.04
Rot. Bonds

About 4-(trifluoromethyl)-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one

4-(trifluoromethyl)-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one (PubChem CID 2726664) has the molecular formula C7H4F3N3O and a molecular weight of 203.12 g/mol. Its IUPAC name is 4-(trifluoromethyl)-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one.

Molecular Properties

Compound Name4-(trifluoromethyl)-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
PubChem CID2726664
Molecular FormulaC7H4F3N3O
Molecular Weight203.12 g/mol
Exact Mass203.03
IUPAC Name4-(trifluoromethyl)-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
SMILESO=c1[nH]nc(C(F)(F)F)n2cccc12
InChIInChI=1S/C7H4F3N3O/c8-7(9,10)6-12-11-5(14)4-2-1-3-13(4)6/h1-3H,(H,11,14)
InChIKeyLUOLHQMDXCAAJV-UHFFFAOYSA-N
XLogP1.04
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.12
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethyl)-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one?
The IUPAC name of 4-(trifluoromethyl)-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one (CID 2726664) is 4-(trifluoromethyl)-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one.
What is the SMILES notation for 4-(trifluoromethyl)-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one?
The canonical SMILES for 4-(trifluoromethyl)-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one is O=c1[nH]nc(C(F)(F)F)n2cccc12.
What is the InChIKey of 4-(trifluoromethyl)-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one?
The InChIKey is LUOLHQMDXCAAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F3N3O/c8-7(9,10)6-12-11-5(14)4-2-1-3-13(4)6/h1-3H,(H,11,14).
What are the key properties of 4-(trifluoromethyl)-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one?
4-(trifluoromethyl)-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one has a molecular weight of 203.12 g/mol, XLogP of 1.04, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one is sourced from PubChem (CID 2726664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).