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

C18H16FN5O — CID 51224826

IUPAC4-ethyl-1-[(2-fluoroanilino)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCn1c(=O)c2ccccc2n2c(CNc3ccccc3F)nnc12
InChIInChI=1S/C18H16FN5O/c1-2-23-17(25)12-7-3-6-10-15(12)24-16(21-22-18(23)24)11-20-14-9-5-4-8-13(14)19/h3-10,20H,2,11H2,1H3
InChIKeyZXIAXFKEMJRUHE-UHFFFAOYSA-N
MW337.36 g/mol
LogP2.82
Rot. Bonds4

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

4-ethyl-1-[(2-fluoroanilino)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 51224826) has the molecular formula C18H16FN5O and a molecular weight of 337.36 g/mol. Its IUPAC name is 4-ethyl-1-[(2-fluoroanilino)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-ethyl-1-[(2-fluoroanilino)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID51224826
Molecular FormulaC18H16FN5O
Molecular Weight337.36 g/mol
Exact Mass337.13
IUPAC Name4-ethyl-1-[(2-fluoroanilino)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCn1c(=O)c2ccccc2n2c(CNc3ccccc3F)nnc12
InChIInChI=1S/C18H16FN5O/c1-2-23-17(25)12-7-3-6-10-15(12)24-16(21-22-18(23)24)11-20-14-9-5-4-8-13(14)19/h3-10,20H,2,11H2,1H3
InChIKeyZXIAXFKEMJRUHE-UHFFFAOYSA-N
XLogP2.82
TPSA64.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[(2-fluoroanilino)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-ethyl-1-[(2-fluoroanilino)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 51224826) is 4-ethyl-1-[(2-fluoroanilino)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-ethyl-1-[(2-fluoroanilino)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-ethyl-1-[(2-fluoroanilino)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CCn1c(=O)c2ccccc2n2c(CNc3ccccc3F)nnc12.
What is the InChIKey of 4-ethyl-1-[(2-fluoroanilino)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is ZXIAXFKEMJRUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN5O/c1-2-23-17(25)12-7-3-6-10-15(12)24-16(21-22-18(23)24)11-20-14-9-5-4-8-13(14)19/h3-10,20H,2,11H2,1H3.
What are the key properties of 4-ethyl-1-[(2-fluoroanilino)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-ethyl-1-[(2-fluoroanilino)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 337.36 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[(2-fluoroanilino)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 51224826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).