5-(3-fluoroanilino)-7-(3-methoxyphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C18H14FN5O2 — CID 94674168

IUPAC5-(3-fluoroanilino)-7-(3-methoxyphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCOc1cccc(-c2cc3n[nH]c(=O)n3c(Nc3cccc(F)c3)n2)c1
InChIInChI=1S/C18H14FN5O2/c1-26-14-7-2-4-11(8-14)15-10-16-22-23-18(25)24(16)17(21-15)20-13-6-3-5-12(19)9-13/h2-10H,1H3,(H,20,21)(H,23,25)
InChIKeyRNJHMFJVFFWLGX-UHFFFAOYSA-N
MW351.34 g/mol
LogP2.98
Rot. Bonds4

About 5-(3-fluoroanilino)-7-(3-methoxyphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

5-(3-fluoroanilino)-7-(3-methoxyphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 94674168) has the molecular formula C18H14FN5O2 and a molecular weight of 351.34 g/mol. Its IUPAC name is 5-(3-fluoroanilino)-7-(3-methoxyphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-(3-fluoroanilino)-7-(3-methoxyphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID94674168
Molecular FormulaC18H14FN5O2
Molecular Weight351.34 g/mol
Exact Mass351.11
IUPAC Name5-(3-fluoroanilino)-7-(3-methoxyphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCOc1cccc(-c2cc3n[nH]c(=O)n3c(Nc3cccc(F)c3)n2)c1
InChIInChI=1S/C18H14FN5O2/c1-26-14-7-2-4-11(8-14)15-10-16-22-23-18(25)24(16)17(21-15)20-13-6-3-5-12(19)9-13/h2-10H,1H3,(H,20,21)(H,23,25)
InChIKeyRNJHMFJVFFWLGX-UHFFFAOYSA-N
XLogP2.98
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoroanilino)-7-(3-methoxyphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-(3-fluoroanilino)-7-(3-methoxyphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 94674168) is 5-(3-fluoroanilino)-7-(3-methoxyphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-(3-fluoroanilino)-7-(3-methoxyphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-(3-fluoroanilino)-7-(3-methoxyphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is COc1cccc(-c2cc3n[nH]c(=O)n3c(Nc3cccc(F)c3)n2)c1.
What is the InChIKey of 5-(3-fluoroanilino)-7-(3-methoxyphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is RNJHMFJVFFWLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5O2/c1-26-14-7-2-4-11(8-14)15-10-16-22-23-18(25)24(16)17(21-15)20-13-6-3-5-12(19)9-13/h2-10H,1H3,(H,20,21)(H,23,25).
What are the key properties of 5-(3-fluoroanilino)-7-(3-methoxyphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-(3-fluoroanilino)-7-(3-methoxyphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 351.34 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoroanilino)-7-(3-methoxyphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 94674168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).