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

C26H30ClN5O3 — CID 50774846

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

N-butan-2-yl-2-[(2-chlorophenyl)methyl]-4-(3-methylbutyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (PubChem CID 50774846) has the molecular formula C26H30ClN5O3 and a molecular weight of 496.01 g/mol. Its IUPAC name is N-butan-2-yl-2-[(2-chlorophenyl)methyl]-4-(3-methylbutyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

Molecular Properties

• Compound Name: N-butan-2-yl-2-[(2-chlorophenyl)methyl]-4-(3-methylbutyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
• PubChem CID: 50774846
• Molecular Formula: C26H30ClN5O3
• Molecular Weight: 496.01 g/mol
• Exact Mass: 495.20
• IUPAC Name: N-butan-2-yl-2-[(2-chlorophenyl)methyl]-4-(3-methylbutyl)-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(Cc4ccccc4Cl)c(=O)n3c2c1
• InChI: InChI=1S/C26H30ClN5O3/c1-5-17(4)28-23(33)18-10-11-20-22(14-18)32-25(30(24(20)34)13-12-16(2)3)29-31(26(32)35)15-19-8-6-7-9-21(19)27/h6-11,14,16-17H,5,12-13,15H2,1-4H3,(H,28,33)
• InChIKey: OOLKIFCJGPBQPC-UHFFFAOYSA-N
• XLogP: 4.09
• 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	496.01
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-butan-2-yl-2-[(2-chlorophenyl)methyl]-4-(3-methylbutyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (CID 50774846) is N-butan-2-yl-2-[(2-chlorophenyl)methyl]-4-(3-methylbutyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

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

The canonical SMILES for N-butan-2-yl-2-[(2-chlorophenyl)methyl]-4-(3-methylbutyl)-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(Cc4ccccc4Cl)c(=O)n3c2c1.

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

The InChIKey is OOLKIFCJGPBQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O3/c1-5-17(4)28-23(33)18-10-11-20-22(14-18)32-25(30(24(20)34)13-12-16(2)3)29-31(26(32)35)15-19-8-6-7-9-21(19)27/h6-11,14,16-17H,5,12-13,15H2,1-4H3,(H,28,33).

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

N-butan-2-yl-2-[(2-chlorophenyl)methyl]-4-(3-methylbutyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide has a molecular weight of 496.01 g/mol, XLogP of 4.09, 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-[(2-chlorophenyl)methyl]-4-(3-methylbutyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is sourced from PubChem (CID 50774846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).