1-[(N-ethyl-3-fluoroanilino)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C19H18FN5O — CID 55868235

IUPAC1-[(N-ethyl-3-fluoroanilino)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCN(Cc1nnc2n(C)c(=O)c3ccccc3n12)c1cccc(F)c1
InChIInChI=1S/C19H18FN5O/c1-3-24(14-8-6-7-13(20)11-14)12-17-21-22-19-23(2)18(26)15-9-4-5-10-16(15)25(17)19/h4-11H,3,12H2,1-2H3
InChIKeyBKVSWJBMVAGAIU-UHFFFAOYSA-N
MW351.39 g/mol
LogP2.75
Rot. Bonds4

About 1-[(N-ethyl-3-fluoroanilino)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-[(N-ethyl-3-fluoroanilino)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 55868235) has the molecular formula C19H18FN5O and a molecular weight of 351.39 g/mol. Its IUPAC name is 1-[(N-ethyl-3-fluoroanilino)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-[(N-ethyl-3-fluoroanilino)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID55868235
Molecular FormulaC19H18FN5O
Molecular Weight351.39 g/mol
Exact Mass351.15
IUPAC Name1-[(N-ethyl-3-fluoroanilino)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCN(Cc1nnc2n(C)c(=O)c3ccccc3n12)c1cccc(F)c1
InChIInChI=1S/C19H18FN5O/c1-3-24(14-8-6-7-13(20)11-14)12-17-21-22-19-23(2)18(26)15-9-4-5-10-16(15)25(17)19/h4-11H,3,12H2,1-2H3
InChIKeyBKVSWJBMVAGAIU-UHFFFAOYSA-N
XLogP2.75
TPSA55.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(N-ethyl-3-fluoroanilino)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-[(N-ethyl-3-fluoroanilino)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 55868235) is 1-[(N-ethyl-3-fluoroanilino)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-[(N-ethyl-3-fluoroanilino)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-[(N-ethyl-3-fluoroanilino)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CCN(Cc1nnc2n(C)c(=O)c3ccccc3n12)c1cccc(F)c1.
What is the InChIKey of 1-[(N-ethyl-3-fluoroanilino)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is BKVSWJBMVAGAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O/c1-3-24(14-8-6-7-13(20)11-14)12-17-21-22-19-23(2)18(26)15-9-4-5-10-16(15)25(17)19/h4-11H,3,12H2,1-2H3.
What are the key properties of 1-[(N-ethyl-3-fluoroanilino)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-[(N-ethyl-3-fluoroanilino)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 351.39 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(N-ethyl-3-fluoroanilino)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 55868235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).