5-(cyclobutadienyl)-6-[(3,4-difluorophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C16H10F2N4O — CID 67415753

IUPAC5-(cyclobutadienyl)-6-[(3,4-difluorophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1c(Cc2ccc(F)c(F)c2)c(C2=CC=C2)nc2nc[nH]n12
InChIInChI=1S/C16H10F2N4O/c17-12-5-4-9(7-13(12)18)6-11-14(10-2-1-3-10)21-16-19-8-20-22(16)15(11)23/h1-5,7-8H,6H2,(H,19,20,21)
InChIKeyIVCDYNBQEIRLRO-UHFFFAOYSA-N
MW312.28 g/mol
LogP2.24
Rot. Bonds3

About 5-(cyclobutadienyl)-6-[(3,4-difluorophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-(cyclobutadienyl)-6-[(3,4-difluorophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 67415753) has the molecular formula C16H10F2N4O and a molecular weight of 312.28 g/mol. Its IUPAC name is 5-(cyclobutadienyl)-6-[(3,4-difluorophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-(cyclobutadienyl)-6-[(3,4-difluorophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID67415753
Molecular FormulaC16H10F2N4O
Molecular Weight312.28 g/mol
Exact Mass312.08
IUPAC Name5-(cyclobutadienyl)-6-[(3,4-difluorophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1c(Cc2ccc(F)c(F)c2)c(C2=CC=C2)nc2nc[nH]n12
InChIInChI=1S/C16H10F2N4O/c17-12-5-4-9(7-13(12)18)6-11-14(10-2-1-3-10)21-16-19-8-20-22(16)15(11)23/h1-5,7-8H,6H2,(H,19,20,21)
InChIKeyIVCDYNBQEIRLRO-UHFFFAOYSA-N
XLogP2.24
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-Phenyl-s-triazolo(1,5-a)pyrimidin-7-ol
CID 202792
6-Benzyl-5-Chloro[1,2,4]triazolo[1,5-A]pyrimidin-7(3h)-One
CID 53338871
2-amino-5-cyclopropyl-6-[(3-iodophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 155562719
2-phenethyl-4,5,6,7-tetrahydro-8H-cyclopenta[d][1,2,4]triazolo[1,5-a]pyrimidin-8-one
CID 935179
5-methyl-6-[(E)-3-phenyl-2-propenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-ol
CID 1474418
6-benzyl-5-methyl-2-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
CID 1830568
6-benzyl-7-chloro-3H-[1,2,4]triazolo[1,5-a]pyridin-5-one
CID 118723232
2-(5-benzyl-4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)-1,2,4,5,6,7-hexahydro-3H-indazol-3-one
CID 135501733
2-amino-5-cyclopropyl-6-[(2-methylphenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 155518928
2-amino-5-cyclopropyl-6-[(4-fluorophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 155520385
2-amino-5-cyclopropyl-6-[[3-(trifluoromethyl)phenyl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 155529754
2-amino-6-benzyl-5-cyclopropyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 155534565

Frequently Asked Questions

What is the IUPAC name of 5-(cyclobutadienyl)-6-[(3,4-difluorophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-(cyclobutadienyl)-6-[(3,4-difluorophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 67415753) is 5-(cyclobutadienyl)-6-[(3,4-difluorophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-(cyclobutadienyl)-6-[(3,4-difluorophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-(cyclobutadienyl)-6-[(3,4-difluorophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is O=c1c(Cc2ccc(F)c(F)c2)c(C2=CC=C2)nc2nc[nH]n12.
What is the InChIKey of 5-(cyclobutadienyl)-6-[(3,4-difluorophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is IVCDYNBQEIRLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F2N4O/c17-12-5-4-9(7-13(12)18)6-11-14(10-2-1-3-10)21-16-19-8-20-22(16)15(11)23/h1-5,7-8H,6H2,(H,19,20,21).
What are the key properties of 5-(cyclobutadienyl)-6-[(3,4-difluorophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-(cyclobutadienyl)-6-[(3,4-difluorophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 312.28 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclobutadienyl)-6-[(3,4-difluorophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 67415753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).