1-(trifluoromethyl)-3H-pyrrolo[1,2-d][1,2,4]triazin-4-one

C7H4F3N3O — CID 175660044

IUPAC1-(trifluoromethyl)-3H-pyrrolo[1,2-d][1,2,4]triazin-4-one
SMILESO=c1[nH]nc(C(F)(F)F)c2cccn12
InChIInChI=1S/C7H4F3N3O/c8-7(9,10)5-4-2-1-3-13(4)6(14)12-11-5/h1-3H,(H,12,14)
InChIKeyJJTSRUKEABGFSJ-UHFFFAOYSA-N
MW203.12 g/mol
LogP1.04
Rot. Bonds

About 1-(trifluoromethyl)-3H-pyrrolo[1,2-d][1,2,4]triazin-4-one

1-(trifluoromethyl)-3H-pyrrolo[1,2-d][1,2,4]triazin-4-one (PubChem CID 175660044) has the molecular formula C7H4F3N3O and a molecular weight of 203.12 g/mol. Its IUPAC name is 1-(trifluoromethyl)-3H-pyrrolo[1,2-d][1,2,4]triazin-4-one.

Molecular Properties

Compound Name1-(trifluoromethyl)-3H-pyrrolo[1,2-d][1,2,4]triazin-4-one
PubChem CID175660044
Molecular FormulaC7H4F3N3O
Molecular Weight203.12 g/mol
Exact Mass203.03
IUPAC Name1-(trifluoromethyl)-3H-pyrrolo[1,2-d][1,2,4]triazin-4-one
SMILESO=c1[nH]nc(C(F)(F)F)c2cccn12
InChIInChI=1S/C7H4F3N3O/c8-7(9,10)5-4-2-1-3-13(4)6(14)12-11-5/h1-3H,(H,12,14)
InChIKeyJJTSRUKEABGFSJ-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 1-(trifluoromethyl)-3H-pyrrolo[1,2-d][1,2,4]triazin-4-one?
The IUPAC name of 1-(trifluoromethyl)-3H-pyrrolo[1,2-d][1,2,4]triazin-4-one (CID 175660044) is 1-(trifluoromethyl)-3H-pyrrolo[1,2-d][1,2,4]triazin-4-one.
What is the SMILES notation for 1-(trifluoromethyl)-3H-pyrrolo[1,2-d][1,2,4]triazin-4-one?
The canonical SMILES for 1-(trifluoromethyl)-3H-pyrrolo[1,2-d][1,2,4]triazin-4-one is O=c1[nH]nc(C(F)(F)F)c2cccn12.
What is the InChIKey of 1-(trifluoromethyl)-3H-pyrrolo[1,2-d][1,2,4]triazin-4-one?
The InChIKey is JJTSRUKEABGFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F3N3O/c8-7(9,10)5-4-2-1-3-13(4)6(14)12-11-5/h1-3H,(H,12,14).
What are the key properties of 1-(trifluoromethyl)-3H-pyrrolo[1,2-d][1,2,4]triazin-4-one?
1-(trifluoromethyl)-3H-pyrrolo[1,2-d][1,2,4]triazin-4-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 1-(trifluoromethyl)-3H-pyrrolo[1,2-d][1,2,4]triazin-4-one is sourced from PubChem (CID 175660044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).