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

C19H14F3N5O — CID 53201584

IUPAC2-[(3,5-difluorophenyl)methyl]-7-(4-fluoroanilino)-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
SMILESCc1cc(Nc2ccc(F)cc2)nc2nn(Cc3cc(F)cc(F)c3)c(=O)n12
InChIInChI=1S/C19H14F3N5O/c1-11-6-17(23-16-4-2-13(20)3-5-16)24-18-25-26(19(28)27(11)18)10-12-7-14(21)9-15(22)8-12/h2-9H,10H2,1H3,(H,23,24,25)
InChIKeyDPFFFFNEJNDFPV-UHFFFAOYSA-N
MW385.35 g/mol
LogP3.41
Rot. Bonds4

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

2-[(3,5-difluorophenyl)methyl]-7-(4-fluoroanilino)-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one (PubChem CID 53201584) has the molecular formula C19H14F3N5O and a molecular weight of 385.35 g/mol. Its IUPAC name is 2-[(3,5-difluorophenyl)methyl]-7-(4-fluoroanilino)-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one.

Molecular Properties

Compound Name2-[(3,5-difluorophenyl)methyl]-7-(4-fluoroanilino)-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
PubChem CID53201584
Molecular FormulaC19H14F3N5O
Molecular Weight385.35 g/mol
Exact Mass385.12
IUPAC Name2-[(3,5-difluorophenyl)methyl]-7-(4-fluoroanilino)-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
SMILESCc1cc(Nc2ccc(F)cc2)nc2nn(Cc3cc(F)cc(F)c3)c(=O)n12
InChIInChI=1S/C19H14F3N5O/c1-11-6-17(23-16-4-2-13(20)3-5-16)24-18-25-26(19(28)27(11)18)10-12-7-14(21)9-15(22)8-12/h2-9H,10H2,1H3,(H,23,24,25)
InChIKeyDPFFFFNEJNDFPV-UHFFFAOYSA-N
XLogP3.41
TPSA64.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.35
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-difluorophenyl)methyl]-7-(4-fluoroanilino)-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
The IUPAC name of 2-[(3,5-difluorophenyl)methyl]-7-(4-fluoroanilino)-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one (CID 53201584) is 2-[(3,5-difluorophenyl)methyl]-7-(4-fluoroanilino)-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one.
What is the SMILES notation for 2-[(3,5-difluorophenyl)methyl]-7-(4-fluoroanilino)-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
The canonical SMILES for 2-[(3,5-difluorophenyl)methyl]-7-(4-fluoroanilino)-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one is Cc1cc(Nc2ccc(F)cc2)nc2nn(Cc3cc(F)cc(F)c3)c(=O)n12.
What is the InChIKey of 2-[(3,5-difluorophenyl)methyl]-7-(4-fluoroanilino)-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
The InChIKey is DPFFFFNEJNDFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N5O/c1-11-6-17(23-16-4-2-13(20)3-5-16)24-18-25-26(19(28)27(11)18)10-12-7-14(21)9-15(22)8-12/h2-9H,10H2,1H3,(H,23,24,25).
What are the key properties of 2-[(3,5-difluorophenyl)methyl]-7-(4-fluoroanilino)-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
2-[(3,5-difluorophenyl)methyl]-7-(4-fluoroanilino)-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one has a molecular weight of 385.35 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-difluorophenyl)methyl]-7-(4-fluoroanilino)-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one is sourced from PubChem (CID 53201584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).