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

C25H24ClN5O4 — CID 50775377

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

2-[2-(3-chlorophenyl)-2-oxoethyl]-N-cyclohexyl-4-methyl-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (PubChem CID 50775377) has the molecular formula C25H24ClN5O4 and a molecular weight of 493.95 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)-2-oxoethyl]-N-cyclohexyl-4-methyl-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

Molecular Properties

• Compound Name: 2-[2-(3-chlorophenyl)-2-oxoethyl]-N-cyclohexyl-4-methyl-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
• PubChem CID: 50775377
• Molecular Formula: C25H24ClN5O4
• Molecular Weight: 493.95 g/mol
• Exact Mass: 493.15
• IUPAC Name: 2-[2-(3-chlorophenyl)-2-oxoethyl]-N-cyclohexyl-4-methyl-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
• SMILES: Cn1c(=O)c2ccc(C(=O)NC3CCCCC3)cc2n2c(=O)n(CC(=O)c3cccc(Cl)c3)nc12
• InChI: InChI=1S/C25H24ClN5O4/c1-29-23(34)19-11-10-16(22(33)27-18-8-3-2-4-9-18)13-20(19)31-24(29)28-30(25(31)35)14-21(32)15-6-5-7-17(26)12-15/h5-7,10-13,18H,2-4,8-9,14H2,1H3,(H,27,33)
• InChIKey: UCCVIUATLNYUDM-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 107.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.95
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[2-(3-chlorophenyl)-2-oxoethyl]-N-cyclohexyl-4-methyl-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (CID 50775377) is 2-[2-(3-chlorophenyl)-2-oxoethyl]-N-cyclohexyl-4-methyl-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

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

The canonical SMILES for 2-[2-(3-chlorophenyl)-2-oxoethyl]-N-cyclohexyl-4-methyl-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is Cn1c(=O)c2ccc(C(=O)NC3CCCCC3)cc2n2c(=O)n(CC(=O)c3cccc(Cl)c3)nc12.

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

The InChIKey is UCCVIUATLNYUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O4/c1-29-23(34)19-11-10-16(22(33)27-18-8-3-2-4-9-18)13-20(19)31-24(29)28-30(25(31)35)14-21(32)15-6-5-7-17(26)12-15/h5-7,10-13,18H,2-4,8-9,14H2,1H3,(H,27,33).

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

2-[2-(3-chlorophenyl)-2-oxoethyl]-N-cyclohexyl-4-methyl-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide has a molecular weight of 493.95 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3-chlorophenyl)-2-oxoethyl]-N-cyclohexyl-4-methyl-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is sourced from PubChem (CID 50775377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).