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

C18H15FN6O — CID 53201586

IUPAC7-(4-fluoroanilino)-5-methyl-2-(pyridin-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
SMILESCc1cc(Nc2ccc(F)cc2)nc2nn(Cc3cccnc3)c(=O)n12
InChIInChI=1S/C18H15FN6O/c1-12-9-16(21-15-6-4-14(19)5-7-15)22-17-23-24(18(26)25(12)17)11-13-3-2-8-20-10-13/h2-10H,11H2,1H3,(H,21,22,23)
InChIKeyGQINTENIXZKPMO-UHFFFAOYSA-N
MW350.36 g/mol
LogP2.53
Rot. Bonds4

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

7-(4-fluoroanilino)-5-methyl-2-(pyridin-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one (PubChem CID 53201586) has the molecular formula C18H15FN6O and a molecular weight of 350.36 g/mol. Its IUPAC name is 7-(4-fluoroanilino)-5-methyl-2-(pyridin-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one.

Molecular Properties

Compound Name7-(4-fluoroanilino)-5-methyl-2-(pyridin-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
PubChem CID53201586
Molecular FormulaC18H15FN6O
Molecular Weight350.36 g/mol
Exact Mass350.13
IUPAC Name7-(4-fluoroanilino)-5-methyl-2-(pyridin-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
SMILESCc1cc(Nc2ccc(F)cc2)nc2nn(Cc3cccnc3)c(=O)n12
InChIInChI=1S/C18H15FN6O/c1-12-9-16(21-15-6-4-14(19)5-7-15)22-17-23-24(18(26)25(12)17)11-13-3-2-8-20-10-13/h2-10H,11H2,1H3,(H,21,22,23)
InChIKeyGQINTENIXZKPMO-UHFFFAOYSA-N
XLogP2.53
TPSA77.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-(4-fluoroanilino)-5-methyl-2-(pyridin-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one with MolForge

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Related Compounds

7-(4-fluoroanilino)-2-[(4-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
CID 53201583
7-(4-fluoroanilino)-5-methyl-2-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
CID 53201578
7-(4-fluoroanilino)-5-methyl-2-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
CID 53201572
3-[[5-methyl-7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]methyl]benzonitrile
CID 53201568
7-anilino-2-[(4-bromophenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
CID 53201605
6-(4-fluoroanilino)-2-methyl-N-(pyridin-3-ylmethyl)pyrimidine-4-carboxamide
CID 109371141
6-anilino-2-phenyl-3-(pyridin-3-ylmethyl)pyrimidin-4-one
CID 139798980
1-methyl-3-(pyridin-3-ylmethyl)pyrrolo[1,2-d][1,2,4]triazin-4-one
CID 16668872
7-anilino-2-[(3-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
CID 95920779
5-(3-fluorophenyl)-4-pyridin-4-yl-2-(pyridin-3-ylmethyl)-1,2,4-triazol-3-one
CID 95807081
methyl 2-[7-(4-fluoroanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetate
CID 95921234
5-methyl-7-(2-methylanilino)-2-prop-2-enyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
CID 53201590

Frequently Asked Questions

What is the IUPAC name of 7-(4-fluoroanilino)-5-methyl-2-(pyridin-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
The IUPAC name of 7-(4-fluoroanilino)-5-methyl-2-(pyridin-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one (CID 53201586) is 7-(4-fluoroanilino)-5-methyl-2-(pyridin-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one.
What is the SMILES notation for 7-(4-fluoroanilino)-5-methyl-2-(pyridin-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
The canonical SMILES for 7-(4-fluoroanilino)-5-methyl-2-(pyridin-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one is Cc1cc(Nc2ccc(F)cc2)nc2nn(Cc3cccnc3)c(=O)n12.
What is the InChIKey of 7-(4-fluoroanilino)-5-methyl-2-(pyridin-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
The InChIKey is GQINTENIXZKPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN6O/c1-12-9-16(21-15-6-4-14(19)5-7-15)22-17-23-24(18(26)25(12)17)11-13-3-2-8-20-10-13/h2-10H,11H2,1H3,(H,21,22,23).
What are the key properties of 7-(4-fluoroanilino)-5-methyl-2-(pyridin-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
7-(4-fluoroanilino)-5-methyl-2-(pyridin-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one has a molecular weight of 350.36 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluoroanilino)-5-methyl-2-(pyridin-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one is sourced from PubChem (CID 53201586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).