7-(4-fluoroanilino)-2-[(4-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one

C19H15F2N5O — CID 53201583

IUPAC7-(4-fluoroanilino)-2-[(4-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
SMILESCc1cc(Nc2ccc(F)cc2)nc2nn(Cc3ccc(F)cc3)c(=O)n12
InChIInChI=1S/C19H15F2N5O/c1-12-10-17(22-16-8-6-15(21)7-9-16)23-18-24-25(19(27)26(12)18)11-13-2-4-14(20)5-3-13/h2-10H,11H2,1H3,(H,22,23,24)
InChIKeyLTLFPSUNTIAIGZ-UHFFFAOYSA-N
MW367.36 g/mol
LogP3.27
Rot. Bonds4

About 7-(4-fluoroanilino)-2-[(4-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one

7-(4-fluoroanilino)-2-[(4-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one (PubChem CID 53201583) has the molecular formula C19H15F2N5O and a molecular weight of 367.36 g/mol. Its IUPAC name is 7-(4-fluoroanilino)-2-[(4-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one.

Molecular Properties

Compound Name7-(4-fluoroanilino)-2-[(4-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
PubChem CID53201583
Molecular FormulaC19H15F2N5O
Molecular Weight367.36 g/mol
Exact Mass367.12
IUPAC Name7-(4-fluoroanilino)-2-[(4-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
SMILESCc1cc(Nc2ccc(F)cc2)nc2nn(Cc3ccc(F)cc3)c(=O)n12
InChIInChI=1S/C19H15F2N5O/c1-12-10-17(22-16-8-6-15(21)7-9-16)23-18-24-25(19(27)26(12)18)11-13-2-4-14(20)5-3-13/h2-10H,11H2,1H3,(H,22,23,24)
InChIKeyLTLFPSUNTIAIGZ-UHFFFAOYSA-N
XLogP3.27
TPSA64.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(4-fluoroanilino)-2-[(4-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
The IUPAC name of 7-(4-fluoroanilino)-2-[(4-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one (CID 53201583) is 7-(4-fluoroanilino)-2-[(4-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one.
What is the SMILES notation for 7-(4-fluoroanilino)-2-[(4-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
The canonical SMILES for 7-(4-fluoroanilino)-2-[(4-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one is Cc1cc(Nc2ccc(F)cc2)nc2nn(Cc3ccc(F)cc3)c(=O)n12.
What is the InChIKey of 7-(4-fluoroanilino)-2-[(4-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
The InChIKey is LTLFPSUNTIAIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2N5O/c1-12-10-17(22-16-8-6-15(21)7-9-16)23-18-24-25(19(27)26(12)18)11-13-2-4-14(20)5-3-13/h2-10H,11H2,1H3,(H,22,23,24).
What are the key properties of 7-(4-fluoroanilino)-2-[(4-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
7-(4-fluoroanilino)-2-[(4-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one has a molecular weight of 367.36 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluoroanilino)-2-[(4-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one is sourced from PubChem (CID 53201583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).