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

C12H9ClFN5O — CID 66281794

IUPAC7-(3-chloro-4-fluoroanilino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(Nc2ccc(F)c(Cl)c2)cc2n[nH]c(=O)n12
InChIInChI=1S/C12H9ClFN5O/c1-6-15-10(5-11-17-18-12(20)19(6)11)16-7-2-3-9(14)8(13)4-7/h2-5,16H,1H3,(H,18,20)
InChIKeyXBZITIRTZDHPHY-UHFFFAOYSA-N
MW293.69 g/mol
LogP2.26
Rot. Bonds2

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

7-(3-chloro-4-fluoroanilino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66281794) has the molecular formula C12H9ClFN5O and a molecular weight of 293.69 g/mol. Its IUPAC name is 7-(3-chloro-4-fluoroanilino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-(3-chloro-4-fluoroanilino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66281794
Molecular FormulaC12H9ClFN5O
Molecular Weight293.69 g/mol
Exact Mass293.05
IUPAC Name7-(3-chloro-4-fluoroanilino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(Nc2ccc(F)c(Cl)c2)cc2n[nH]c(=O)n12
InChIInChI=1S/C12H9ClFN5O/c1-6-15-10(5-11-17-18-12(20)19(6)11)16-7-2-3-9(14)8(13)4-7/h2-5,16H,1H3,(H,18,20)
InChIKeyXBZITIRTZDHPHY-UHFFFAOYSA-N
XLogP2.26
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.69
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7-(3-chloro-4-fluoroanilino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one with MolForge

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Related Compounds

5-(3-chloro-4-fluoroanilino)-7-phenyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 94674226
7-(3-fluoro-4-methylanilino)-5-methyl-2H-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
CID 46861051
5-methyl-7-(2-methylpropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66281790
5-(4-chloro-3-fluoroanilino)-7-phenyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 94674160
6-(3-chloro-4-fluoroanilino)-N-(4-fluorophenyl)-2-methylpyrimidine-4-carboxamide
CID 112849936
7-(3-chlorobutylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66277078
7-[[3-(chloromethyl)phenyl]methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66277079
5-methyl-7-(4-methylpentan-2-ylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66282766
5-methyl-7-[(2-methylcycloheptyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66281419
7-[1-(4-aminophenyl)ethylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66283775
N-(3-chloro-4-fluorophenyl)-2-methyl-6-piperidin-1-ylpyrimidin-4-amine
CID 112868898
5-methyl-7-(1H-1,2,4-triazol-5-ylmethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66283156

Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-4-fluoroanilino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-(3-chloro-4-fluoroanilino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66281794) is 7-(3-chloro-4-fluoroanilino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-(3-chloro-4-fluoroanilino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-(3-chloro-4-fluoroanilino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1nc(Nc2ccc(F)c(Cl)c2)cc2n[nH]c(=O)n12.
What is the InChIKey of 7-(3-chloro-4-fluoroanilino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is XBZITIRTZDHPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFN5O/c1-6-15-10(5-11-17-18-12(20)19(6)11)16-7-2-3-9(14)8(13)4-7/h2-5,16H,1H3,(H,18,20).
What are the key properties of 7-(3-chloro-4-fluoroanilino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-(3-chloro-4-fluoroanilino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 293.69 g/mol, XLogP of 2.26, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-4-fluoroanilino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66281794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).