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

C27H31N5O3 — CID 50774708

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

N-butan-2-yl-2-[(4-ethenylphenyl)methyl]-4-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (PubChem CID 50774708) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is N-butan-2-yl-2-[(4-ethenylphenyl)methyl]-4-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

Molecular Properties

• Compound Name: N-butan-2-yl-2-[(4-ethenylphenyl)methyl]-4-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
• PubChem CID: 50774708
• Molecular Formula: C27H31N5O3
• Molecular Weight: 473.58 g/mol
• Exact Mass: 473.24
• IUPAC Name: N-butan-2-yl-2-[(4-ethenylphenyl)methyl]-4-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
• SMILES: C=Cc1ccc(Cn2nc3n(CC(C)C)c(=O)c4ccc(C(=O)NC(C)CC)cc4n3c2=O)cc1
• InChI: InChI=1S/C27H31N5O3/c1-6-18(5)28-24(33)21-12-13-22-23(14-21)32-26(30(25(22)34)15-17(3)4)29-31(27(32)35)16-20-10-8-19(7-2)9-11-20/h7-14,17-18H,2,6,15-16H2,1,3-5H3,(H,28,33)
• InChIKey: HFZXSGBKDPOPNJ-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 90.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.58
LogP ≤ 5	3.69
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-ethenylphenyl)methyl]-4-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

The IUPAC name of N-butan-2-yl-2-[(4-ethenylphenyl)methyl]-4-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (CID 50774708) is N-butan-2-yl-2-[(4-ethenylphenyl)methyl]-4-(2-methylpropyl)-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-ethenylphenyl)methyl]-4-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

The canonical SMILES for N-butan-2-yl-2-[(4-ethenylphenyl)methyl]-4-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is C=Cc1ccc(Cn2nc3n(CC(C)C)c(=O)c4ccc(C(=O)NC(C)CC)cc4n3c2=O)cc1.

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

The InChIKey is HFZXSGBKDPOPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3/c1-6-18(5)28-24(33)21-12-13-22-23(14-21)32-26(30(25(22)34)15-17(3)4)29-31(27(32)35)16-20-10-8-19(7-2)9-11-20/h7-14,17-18H,2,6,15-16H2,1,3-5H3,(H,28,33).

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

N-butan-2-yl-2-[(4-ethenylphenyl)methyl]-4-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide has a molecular weight of 473.58 g/mol, XLogP of 3.69, 8 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-ethenylphenyl)methyl]-4-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is sourced from PubChem (CID 50774708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).