7-(4-fluoro-3-methylanilino)-5-methyl-2-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one

C16H18FN5O — CID 53201619

IUPAC7-(4-fluoro-3-methylanilino)-5-methyl-2-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
SMILESCCCn1nc2nc(Nc3ccc(F)c(C)c3)cc(C)n2c1=O
InChIInChI=1S/C16H18FN5O/c1-4-7-21-16(23)22-11(3)9-14(19-15(22)20-21)18-12-5-6-13(17)10(2)8-12/h5-6,8-9H,4,7H2,1-3H3,(H,18,19,20)
InChIKeyVKCVBHXCXDQOFQ-UHFFFAOYSA-N
MW315.35 g/mol
LogP2.80
Rot. Bonds4

About 7-(4-fluoro-3-methylanilino)-5-methyl-2-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one

7-(4-fluoro-3-methylanilino)-5-methyl-2-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one (PubChem CID 53201619) has the molecular formula C16H18FN5O and a molecular weight of 315.35 g/mol. Its IUPAC name is 7-(4-fluoro-3-methylanilino)-5-methyl-2-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one.

Molecular Properties

Compound Name7-(4-fluoro-3-methylanilino)-5-methyl-2-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
PubChem CID53201619
Molecular FormulaC16H18FN5O
Molecular Weight315.35 g/mol
Exact Mass315.15
IUPAC Name7-(4-fluoro-3-methylanilino)-5-methyl-2-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
SMILESCCCn1nc2nc(Nc3ccc(F)c(C)c3)cc(C)n2c1=O
InChIInChI=1S/C16H18FN5O/c1-4-7-21-16(23)22-11(3)9-14(19-15(22)20-21)18-12-5-6-13(17)10(2)8-12/h5-6,8-9H,4,7H2,1-3H3,(H,18,19,20)
InChIKeyVKCVBHXCXDQOFQ-UHFFFAOYSA-N
XLogP2.80
TPSA64.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(4-fluoro-3-methylanilino)-5-methyl-2-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
The IUPAC name of 7-(4-fluoro-3-methylanilino)-5-methyl-2-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one (CID 53201619) is 7-(4-fluoro-3-methylanilino)-5-methyl-2-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one.
What is the SMILES notation for 7-(4-fluoro-3-methylanilino)-5-methyl-2-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
The canonical SMILES for 7-(4-fluoro-3-methylanilino)-5-methyl-2-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one is CCCn1nc2nc(Nc3ccc(F)c(C)c3)cc(C)n2c1=O.
What is the InChIKey of 7-(4-fluoro-3-methylanilino)-5-methyl-2-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
The InChIKey is VKCVBHXCXDQOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN5O/c1-4-7-21-16(23)22-11(3)9-14(19-15(22)20-21)18-12-5-6-13(17)10(2)8-12/h5-6,8-9H,4,7H2,1-3H3,(H,18,19,20).
What are the key properties of 7-(4-fluoro-3-methylanilino)-5-methyl-2-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
7-(4-fluoro-3-methylanilino)-5-methyl-2-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one has a molecular weight of 315.35 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluoro-3-methylanilino)-5-methyl-2-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one is sourced from PubChem (CID 53201619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).