N-butan-2-yl-2-[(4-fluorophenyl)methyl]-4-methyl-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

C22H22FN5O3 — CID 50775229

About N-butan-2-yl-2-[(4-fluorophenyl)methyl]-4-methyl-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

N-butan-2-yl-2-[(4-fluorophenyl)methyl]-4-methyl-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (PubChem CID 50775229) has the molecular formula C22H22FN5O3 and a molecular weight of 423.45 g/mol. Its IUPAC name is N-butan-2-yl-2-[(4-fluorophenyl)methyl]-4-methyl-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

Molecular Properties

• Compound Name: N-butan-2-yl-2-[(4-fluorophenyl)methyl]-4-methyl-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
• PubChem CID: 50775229
• Molecular Formula: C22H22FN5O3
• Molecular Weight: 423.45 g/mol
• Exact Mass: 423.17
• IUPAC Name: N-butan-2-yl-2-[(4-fluorophenyl)methyl]-4-methyl-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
• SMILES: CCC(C)NC(=O)c1ccc2c(=O)n(C)c3nn(Cc4ccc(F)cc4)c(=O)n3c2c1
• InChI: InChI=1S/C22H22FN5O3/c1-4-13(2)24-19(29)15-7-10-17-18(11-15)28-21(26(3)20(17)30)25-27(22(28)31)12-14-5-8-16(23)9-6-14/h5-11,13H,4,12H2,1-3H3,(H,24,29)
• InChIKey: OUNUJTPZNXTNGE-UHFFFAOYSA-N
• XLogP: 2.06
• TPSA: 90.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.45
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[(4-fluorophenyl)methyl]-4-methyl-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

The IUPAC name of N-butan-2-yl-2-[(4-fluorophenyl)methyl]-4-methyl-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (CID 50775229) is N-butan-2-yl-2-[(4-fluorophenyl)methyl]-4-methyl-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

What is the SMILES notation for N-butan-2-yl-2-[(4-fluorophenyl)methyl]-4-methyl-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

The canonical SMILES for N-butan-2-yl-2-[(4-fluorophenyl)methyl]-4-methyl-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is CCC(C)NC(=O)c1ccc2c(=O)n(C)c3nn(Cc4ccc(F)cc4)c(=O)n3c2c1.

What is the InChIKey of N-butan-2-yl-2-[(4-fluorophenyl)methyl]-4-methyl-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

The InChIKey is OUNUJTPZNXTNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O3/c1-4-13(2)24-19(29)15-7-10-17-18(11-15)28-21(26(3)20(17)30)25-27(22(28)31)12-14-5-8-16(23)9-6-14/h5-11,13H,4,12H2,1-3H3,(H,24,29).

What are the key properties of N-butan-2-yl-2-[(4-fluorophenyl)methyl]-4-methyl-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

N-butan-2-yl-2-[(4-fluorophenyl)methyl]-4-methyl-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide has a molecular weight of 423.45 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-2-[(4-fluorophenyl)methyl]-4-methyl-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is sourced from PubChem (CID 50775229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).