2-chloro-7-fluoro-3H-pyrrolo[1,2-a][1,3,5]triazin-4-one

C6H3ClFN3O — CID 137310615

IUPAC2-chloro-7-fluoro-3H-pyrrolo[1,2-a][1,3,5]triazin-4-one
SMILESO=c1[nH]c(Cl)nc2cc(F)cn12
InChIInChI=1S/C6H3ClFN3O/c7-5-9-4-1-3(8)2-11(4)6(12)10-5/h1-2H,(H,9,10,12)
InChIKeyQQBDKWDDPJEERQ-UHFFFAOYSA-N
MW187.56 g/mol
LogP0.82
Rot. Bonds

About 2-chloro-7-fluoro-3H-pyrrolo[1,2-a][1,3,5]triazin-4-one

2-chloro-7-fluoro-3H-pyrrolo[1,2-a][1,3,5]triazin-4-one (PubChem CID 137310615) has the molecular formula C6H3ClFN3O and a molecular weight of 187.56 g/mol. Its IUPAC name is 2-chloro-7-fluoro-3H-pyrrolo[1,2-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name2-chloro-7-fluoro-3H-pyrrolo[1,2-a][1,3,5]triazin-4-one
PubChem CID137310615
Molecular FormulaC6H3ClFN3O
Molecular Weight187.56 g/mol
Exact Mass186.99
IUPAC Name2-chloro-7-fluoro-3H-pyrrolo[1,2-a][1,3,5]triazin-4-one
SMILESO=c1[nH]c(Cl)nc2cc(F)cn12
InChIInChI=1S/C6H3ClFN3O/c7-5-9-4-1-3(8)2-11(4)6(12)10-5/h1-2H,(H,9,10,12)
InChIKeyQQBDKWDDPJEERQ-UHFFFAOYSA-N
XLogP0.82
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.56
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-fluoro-3H-pyrrolo[1,2-a][1,3,5]triazin-4-one?
The IUPAC name of 2-chloro-7-fluoro-3H-pyrrolo[1,2-a][1,3,5]triazin-4-one (CID 137310615) is 2-chloro-7-fluoro-3H-pyrrolo[1,2-a][1,3,5]triazin-4-one.
What is the SMILES notation for 2-chloro-7-fluoro-3H-pyrrolo[1,2-a][1,3,5]triazin-4-one?
The canonical SMILES for 2-chloro-7-fluoro-3H-pyrrolo[1,2-a][1,3,5]triazin-4-one is O=c1[nH]c(Cl)nc2cc(F)cn12.
What is the InChIKey of 2-chloro-7-fluoro-3H-pyrrolo[1,2-a][1,3,5]triazin-4-one?
The InChIKey is QQBDKWDDPJEERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3ClFN3O/c7-5-9-4-1-3(8)2-11(4)6(12)10-5/h1-2H,(H,9,10,12).
What are the key properties of 2-chloro-7-fluoro-3H-pyrrolo[1,2-a][1,3,5]triazin-4-one?
2-chloro-7-fluoro-3H-pyrrolo[1,2-a][1,3,5]triazin-4-one has a molecular weight of 187.56 g/mol, XLogP of 0.82, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-fluoro-3H-pyrrolo[1,2-a][1,3,5]triazin-4-one is sourced from PubChem (CID 137310615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).