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

C27H33N5O3 — CID 50774925

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

N-butan-2-yl-4-(3-methylbutyl)-2-[(4-methylphenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (PubChem CID 50774925) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is N-butan-2-yl-4-(3-methylbutyl)-2-[(4-methylphenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

Molecular Properties

• Compound Name: N-butan-2-yl-4-(3-methylbutyl)-2-[(4-methylphenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
• PubChem CID: 50774925
• Molecular Formula: C27H33N5O3
• Molecular Weight: 475.59 g/mol
• Exact Mass: 475.26
• IUPAC Name: N-butan-2-yl-4-(3-methylbutyl)-2-[(4-methylphenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
• SMILES: CCC(C)NC(=O)c1ccc2c(=O)n(CCC(C)C)c3nn(Cc4ccc(C)cc4)c(=O)n3c2c1
• InChI: InChI=1S/C27H33N5O3/c1-6-19(5)28-24(33)21-11-12-22-23(15-21)32-26(30(25(22)34)14-13-17(2)3)29-31(27(32)35)16-20-9-7-18(4)8-10-20/h7-12,15,17,19H,6,13-14,16H2,1-5H3,(H,28,33)
• InChIKey: LACDKAXLFBZSEK-UHFFFAOYSA-N
• XLogP: 3.74
• 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	475.59
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-butan-2-yl-4-(3-methylbutyl)-2-[(4-methylphenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (CID 50774925) is N-butan-2-yl-4-(3-methylbutyl)-2-[(4-methylphenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

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

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

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

The InChIKey is LACDKAXLFBZSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3/c1-6-19(5)28-24(33)21-11-12-22-23(15-21)32-26(30(25(22)34)14-13-17(2)3)29-31(27(32)35)16-20-9-7-18(4)8-10-20/h7-12,15,17,19H,6,13-14,16H2,1-5H3,(H,28,33).

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

N-butan-2-yl-4-(3-methylbutyl)-2-[(4-methylphenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide has a molecular weight of 475.59 g/mol, XLogP of 3.74, 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-4-(3-methylbutyl)-2-[(4-methylphenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is sourced from PubChem (CID 50774925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).