4-ethyl-1-[[2-fluoro-5-(tetrazol-1-yl)anilino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C19H16FN9O — CID 56514011

About 4-ethyl-1-[[2-fluoro-5-(tetrazol-1-yl)anilino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-ethyl-1-[[2-fluoro-5-(tetrazol-1-yl)anilino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 56514011) has the molecular formula C19H16FN9O and a molecular weight of 405.40 g/mol. Its IUPAC name is 4-ethyl-1-[[2-fluoro-5-(tetrazol-1-yl)anilino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

• Compound Name: 4-ethyl-1-[[2-fluoro-5-(tetrazol-1-yl)anilino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• PubChem CID: 56514011
• Molecular Formula: C19H16FN9O
• Molecular Weight: 405.40 g/mol
• Exact Mass: 405.15
• IUPAC Name: 4-ethyl-1-[[2-fluoro-5-(tetrazol-1-yl)anilino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• SMILES: CCn1c(=O)c2ccccc2n2c(CNc3cc(-n4cnnn4)ccc3F)nnc12
• InChI: InChI=1S/C19H16FN9O/c1-2-27-18(30)13-5-3-4-6-16(13)29-17(23-24-19(27)29)10-21-15-9-12(7-8-14(15)20)28-11-22-25-26-28/h3-9,11,21H,2,10H2,1H3
• InChIKey: PMANHQUOUCWCHO-UHFFFAOYSA-N
• XLogP: 1.79
• TPSA: 107.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.40
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[[2-fluoro-5-(tetrazol-1-yl)anilino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The IUPAC name of 4-ethyl-1-[[2-fluoro-5-(tetrazol-1-yl)anilino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 56514011) is 4-ethyl-1-[[2-fluoro-5-(tetrazol-1-yl)anilino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

What is the SMILES notation for 4-ethyl-1-[[2-fluoro-5-(tetrazol-1-yl)anilino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The canonical SMILES for 4-ethyl-1-[[2-fluoro-5-(tetrazol-1-yl)anilino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CCn1c(=O)c2ccccc2n2c(CNc3cc(-n4cnnn4)ccc3F)nnc12.

What is the InChIKey of 4-ethyl-1-[[2-fluoro-5-(tetrazol-1-yl)anilino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The InChIKey is PMANHQUOUCWCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN9O/c1-2-27-18(30)13-5-3-4-6-16(13)29-17(23-24-19(27)29)10-21-15-9-12(7-8-14(15)20)28-11-22-25-26-28/h3-9,11,21H,2,10H2,1H3.

What are the key properties of 4-ethyl-1-[[2-fluoro-5-(tetrazol-1-yl)anilino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

4-ethyl-1-[[2-fluoro-5-(tetrazol-1-yl)anilino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 405.40 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethyl-1-[[2-fluoro-5-(tetrazol-1-yl)anilino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 56514011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).