5-[(3-fluorophenyl)methyl]-6-methyl-1,2,3,3a-tetrahydrotriazolo[1,5-a]pyrazin-4-one

C13H15FN4O — CID 167997150

IUPAC5-[(3-fluorophenyl)methyl]-6-methyl-1,2,3,3a-tetrahydrotriazolo[1,5-a]pyrazin-4-one
SMILESCC1=CN2NNCC2C(=O)N1Cc1cccc(F)c1
InChIInChI=1S/C13H15FN4O/c1-9-7-18-12(6-15-16-18)13(19)17(9)8-10-3-2-4-11(14)5-10/h2-5,7,12,15-16H,6,8H2,1H3
InChIKeyCUJKKIOSKLSGQJ-UHFFFAOYSA-N
MW262.29 g/mol
LogP0.72
Rot. Bonds2

About 5-[(3-fluorophenyl)methyl]-6-methyl-1,2,3,3a-tetrahydrotriazolo[1,5-a]pyrazin-4-one

5-[(3-fluorophenyl)methyl]-6-methyl-1,2,3,3a-tetrahydrotriazolo[1,5-a]pyrazin-4-one (PubChem CID 167997150) has the molecular formula C13H15FN4O and a molecular weight of 262.29 g/mol. Its IUPAC name is 5-[(3-fluorophenyl)methyl]-6-methyl-1,2,3,3a-tetrahydrotriazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name5-[(3-fluorophenyl)methyl]-6-methyl-1,2,3,3a-tetrahydrotriazolo[1,5-a]pyrazin-4-one
PubChem CID167997150
Molecular FormulaC13H15FN4O
Molecular Weight262.29 g/mol
Exact Mass262.12
IUPAC Name5-[(3-fluorophenyl)methyl]-6-methyl-1,2,3,3a-tetrahydrotriazolo[1,5-a]pyrazin-4-one
SMILESCC1=CN2NNCC2C(=O)N1Cc1cccc(F)c1
InChIInChI=1S/C13H15FN4O/c1-9-7-18-12(6-15-16-18)13(19)17(9)8-10-3-2-4-11(14)5-10/h2-5,7,12,15-16H,6,8H2,1H3
InChIKeyCUJKKIOSKLSGQJ-UHFFFAOYSA-N
XLogP0.72
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluorophenyl)methyl]-6-methyl-1,2,3,3a-tetrahydrotriazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 5-[(3-fluorophenyl)methyl]-6-methyl-1,2,3,3a-tetrahydrotriazolo[1,5-a]pyrazin-4-one (CID 167997150) is 5-[(3-fluorophenyl)methyl]-6-methyl-1,2,3,3a-tetrahydrotriazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 5-[(3-fluorophenyl)methyl]-6-methyl-1,2,3,3a-tetrahydrotriazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 5-[(3-fluorophenyl)methyl]-6-methyl-1,2,3,3a-tetrahydrotriazolo[1,5-a]pyrazin-4-one is CC1=CN2NNCC2C(=O)N1Cc1cccc(F)c1.
What is the InChIKey of 5-[(3-fluorophenyl)methyl]-6-methyl-1,2,3,3a-tetrahydrotriazolo[1,5-a]pyrazin-4-one?
The InChIKey is CUJKKIOSKLSGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O/c1-9-7-18-12(6-15-16-18)13(19)17(9)8-10-3-2-4-11(14)5-10/h2-5,7,12,15-16H,6,8H2,1H3.
What are the key properties of 5-[(3-fluorophenyl)methyl]-6-methyl-1,2,3,3a-tetrahydrotriazolo[1,5-a]pyrazin-4-one?
5-[(3-fluorophenyl)methyl]-6-methyl-1,2,3,3a-tetrahydrotriazolo[1,5-a]pyrazin-4-one has a molecular weight of 262.29 g/mol, XLogP of 0.72, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluorophenyl)methyl]-6-methyl-1,2,3,3a-tetrahydrotriazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 167997150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).