5-[(4-fluoroanilino)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C19H16FN5O — CID 23613955

IUPAC5-[(4-fluoroanilino)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1ccc(-c2nc3nc(CNc4ccc(F)cc4)cc(=O)n3[nH]2)cc1
InChIInChI=1S/C19H16FN5O/c1-12-2-4-13(5-3-12)18-23-19-22-16(10-17(26)25(19)24-18)11-21-15-8-6-14(20)7-9-15/h2-10,21H,11H2,1H3,(H,22,23,24)
InChIKeyKUXVUORKYWISFP-UHFFFAOYSA-N
MW349.37 g/mol
LogP3.14
Rot. Bonds4

About 5-[(4-fluoroanilino)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-[(4-fluoroanilino)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 23613955) has the molecular formula C19H16FN5O and a molecular weight of 349.37 g/mol. Its IUPAC name is 5-[(4-fluoroanilino)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(4-fluoroanilino)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID23613955
Molecular FormulaC19H16FN5O
Molecular Weight349.37 g/mol
Exact Mass349.13
IUPAC Name5-[(4-fluoroanilino)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1ccc(-c2nc3nc(CNc4ccc(F)cc4)cc(=O)n3[nH]2)cc1
InChIInChI=1S/C19H16FN5O/c1-12-2-4-13(5-3-12)18-23-19-22-16(10-17(26)25(19)24-18)11-21-15-8-6-14(20)7-9-15/h2-10,21H,11H2,1H3,(H,22,23,24)
InChIKeyKUXVUORKYWISFP-UHFFFAOYSA-N
XLogP3.14
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 ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluoroanilino)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[(4-fluoroanilino)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 23613955) is 5-[(4-fluoroanilino)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[(4-fluoroanilino)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[(4-fluoroanilino)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1ccc(-c2nc3nc(CNc4ccc(F)cc4)cc(=O)n3[nH]2)cc1.
What is the InChIKey of 5-[(4-fluoroanilino)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is KUXVUORKYWISFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5O/c1-12-2-4-13(5-3-12)18-23-19-22-16(10-17(26)25(19)24-18)11-21-15-8-6-14(20)7-9-15/h2-10,21H,11H2,1H3,(H,22,23,24).
What are the key properties of 5-[(4-fluoroanilino)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[(4-fluoroanilino)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 349.37 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluoroanilino)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 23613955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).