5-[(cyclohepta-1,4,6-trien-1-ylamino)methyl]-2-(4-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C19H16FN5O — CID 143995018

IUPAC5-[(cyclohepta-1,4,6-trien-1-ylamino)methyl]-2-(4-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CNC2=CCC=CC=C2)nc2nc(-c3ccc(F)cc3)[nH]n12
InChIInChI=1S/C19H16FN5O/c20-14-9-7-13(8-10-14)18-23-19-22-16(11-17(26)25(19)24-18)12-21-15-5-3-1-2-4-6-15/h1-3,5-11,21H,4,12H2,(H,22,23,24)
InChIKeyXWIKRVHQBKDAGY-UHFFFAOYSA-N
MW349.37 g/mol
LogP2.71
Rot. Bonds4

About 5-[(cyclohepta-1,4,6-trien-1-ylamino)methyl]-2-(4-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-[(cyclohepta-1,4,6-trien-1-ylamino)methyl]-2-(4-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 143995018) has the molecular formula C19H16FN5O and a molecular weight of 349.37 g/mol. Its IUPAC name is 5-[(cyclohepta-1,4,6-trien-1-ylamino)methyl]-2-(4-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(cyclohepta-1,4,6-trien-1-ylamino)methyl]-2-(4-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID143995018
Molecular FormulaC19H16FN5O
Molecular Weight349.37 g/mol
Exact Mass349.13
IUPAC Name5-[(cyclohepta-1,4,6-trien-1-ylamino)methyl]-2-(4-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CNC2=CCC=CC=C2)nc2nc(-c3ccc(F)cc3)[nH]n12
InChIInChI=1S/C19H16FN5O/c20-14-9-7-13(8-10-14)18-23-19-22-16(11-17(26)25(19)24-18)12-21-15-5-3-1-2-4-6-15/h1-3,5-11,21H,4,12H2,(H,22,23,24)
InChIKeyXWIKRVHQBKDAGY-UHFFFAOYSA-N
XLogP2.71
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(cyclohepta-1,4,6-trien-1-ylamino)methyl]-2-(4-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[(cyclohepta-1,4,6-trien-1-ylamino)methyl]-2-(4-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 143995018) is 5-[(cyclohepta-1,4,6-trien-1-ylamino)methyl]-2-(4-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[(cyclohepta-1,4,6-trien-1-ylamino)methyl]-2-(4-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[(cyclohepta-1,4,6-trien-1-ylamino)methyl]-2-(4-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is O=c1cc(CNC2=CCC=CC=C2)nc2nc(-c3ccc(F)cc3)[nH]n12.
What is the InChIKey of 5-[(cyclohepta-1,4,6-trien-1-ylamino)methyl]-2-(4-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is XWIKRVHQBKDAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5O/c20-14-9-7-13(8-10-14)18-23-19-22-16(11-17(26)25(19)24-18)12-21-15-5-3-1-2-4-6-15/h1-3,5-11,21H,4,12H2,(H,22,23,24).
What are the key properties of 5-[(cyclohepta-1,4,6-trien-1-ylamino)methyl]-2-(4-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[(cyclohepta-1,4,6-trien-1-ylamino)methyl]-2-(4-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 349.37 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(cyclohepta-1,4,6-trien-1-ylamino)methyl]-2-(4-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 143995018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).