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

C18H14FN5O2 — CID 94674174

IUPAC5-(4-fluoroanilino)-7-(4-methoxyphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCOc1ccc(-c2cc3n[nH]c(=O)n3c(Nc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C18H14FN5O2/c1-26-14-8-2-11(3-9-14)15-10-16-22-23-18(25)24(16)17(21-15)20-13-6-4-12(19)5-7-13/h2-10H,1H3,(H,20,21)(H,23,25)
InChIKeyZBFGUNIBCUOVLB-UHFFFAOYSA-N
MW351.34 g/mol
LogP2.98
Rot. Bonds4

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

5-(4-fluoroanilino)-7-(4-methoxyphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 94674174) has the molecular formula C18H14FN5O2 and a molecular weight of 351.34 g/mol. Its IUPAC name is 5-(4-fluoroanilino)-7-(4-methoxyphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-(4-fluoroanilino)-7-(4-methoxyphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID94674174
Molecular FormulaC18H14FN5O2
Molecular Weight351.34 g/mol
Exact Mass351.11
IUPAC Name5-(4-fluoroanilino)-7-(4-methoxyphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCOc1ccc(-c2cc3n[nH]c(=O)n3c(Nc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C18H14FN5O2/c1-26-14-8-2-11(3-9-14)15-10-16-22-23-18(25)24(16)17(21-15)20-13-6-4-12(19)5-7-13/h2-10H,1H3,(H,20,21)(H,23,25)
InChIKeyZBFGUNIBCUOVLB-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-(4-fluoroanilino)-7-(4-methoxyphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-(4-fluoroanilino)-7-(4-methoxyphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 94674174) is 5-(4-fluoroanilino)-7-(4-methoxyphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-(4-fluoroanilino)-7-(4-methoxyphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-(4-fluoroanilino)-7-(4-methoxyphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is COc1ccc(-c2cc3n[nH]c(=O)n3c(Nc3ccc(F)cc3)n2)cc1.
What is the InChIKey of 5-(4-fluoroanilino)-7-(4-methoxyphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is ZBFGUNIBCUOVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5O2/c1-26-14-8-2-11(3-9-14)15-10-16-22-23-18(25)24(16)17(21-15)20-13-6-4-12(19)5-7-13/h2-10H,1H3,(H,20,21)(H,23,25).
What are the key properties of 5-(4-fluoroanilino)-7-(4-methoxyphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-(4-fluoroanilino)-7-(4-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-(4-fluoroanilino)-7-(4-methoxyphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 94674174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).