1-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrimidin-4-one

C16H18FN5O — CID 136571443

IUPAC1-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrimidin-4-one
SMILESO=C1CCN(Cc2ccc(-n3cncn3)c(F)c2)C2CCCN12
InChIInChI=1S/C16H18FN5O/c17-13-8-12(3-4-14(13)22-11-18-10-19-22)9-20-7-5-16(23)21-6-1-2-15(20)21/h3-4,8,10-11,15H,1-2,5-7,9H2
InChIKeyPHJGBGXHYVUPCU-UHFFFAOYSA-N
MW315.35 g/mol
LogP1.56
Rot. Bonds3

About 1-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrimidin-4-one

1-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrimidin-4-one (PubChem CID 136571443) has the molecular formula C16H18FN5O and a molecular weight of 315.35 g/mol. Its IUPAC name is 1-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name1-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrimidin-4-one
PubChem CID136571443
Molecular FormulaC16H18FN5O
Molecular Weight315.35 g/mol
Exact Mass315.15
IUPAC Name1-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrimidin-4-one
SMILESO=C1CCN(Cc2ccc(-n3cncn3)c(F)c2)C2CCCN12
InChIInChI=1S/C16H18FN5O/c17-13-8-12(3-4-14(13)22-11-18-10-19-22)9-20-7-5-16(23)21-6-1-2-15(20)21/h3-4,8,10-11,15H,1-2,5-7,9H2
InChIKeyPHJGBGXHYVUPCU-UHFFFAOYSA-N
XLogP1.56
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrimidin-4-one?
The IUPAC name of 1-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrimidin-4-one (CID 136571443) is 1-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 1-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrimidin-4-one?
The canonical SMILES for 1-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrimidin-4-one is O=C1CCN(Cc2ccc(-n3cncn3)c(F)c2)C2CCCN12.
What is the InChIKey of 1-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrimidin-4-one?
The InChIKey is PHJGBGXHYVUPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN5O/c17-13-8-12(3-4-14(13)22-11-18-10-19-22)9-20-7-5-16(23)21-6-1-2-15(20)21/h3-4,8,10-11,15H,1-2,5-7,9H2.
What are the key properties of 1-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrimidin-4-one?
1-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrimidin-4-one has a molecular weight of 315.35 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 136571443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).