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

C27H30ClN5O3 — CID 50774710

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

2-[(2-chlorophenyl)methyl]-N-cyclohexyl-4-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (PubChem CID 50774710) has the molecular formula C27H30ClN5O3 and a molecular weight of 508.02 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-N-cyclohexyl-4-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

Molecular Properties

• Compound Name: 2-[(2-chlorophenyl)methyl]-N-cyclohexyl-4-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
• PubChem CID: 50774710
• Molecular Formula: C27H30ClN5O3
• Molecular Weight: 508.02 g/mol
• Exact Mass: 507.20
• IUPAC Name: 2-[(2-chlorophenyl)methyl]-N-cyclohexyl-4-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
• SMILES: CC(C)Cn1c(=O)c2ccc(C(=O)NC3CCCCC3)cc2n2c(=O)n(Cc3ccccc3Cl)nc12
• InChI: InChI=1S/C27H30ClN5O3/c1-17(2)15-31-25(35)21-13-12-18(24(34)29-20-9-4-3-5-10-20)14-23(21)33-26(31)30-32(27(33)36)16-19-8-6-7-11-22(19)28/h6-8,11-14,17,20H,3-5,9-10,15-16H2,1-2H3,(H,29,34)
• InChIKey: UWOJNEJFGHPUOC-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 90.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.02
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[(2-chlorophenyl)methyl]-N-cyclohexyl-4-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (CID 50774710) is 2-[(2-chlorophenyl)methyl]-N-cyclohexyl-4-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

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

The canonical SMILES for 2-[(2-chlorophenyl)methyl]-N-cyclohexyl-4-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is CC(C)Cn1c(=O)c2ccc(C(=O)NC3CCCCC3)cc2n2c(=O)n(Cc3ccccc3Cl)nc12.

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

The InChIKey is UWOJNEJFGHPUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O3/c1-17(2)15-31-25(35)21-13-12-18(24(34)29-20-9-4-3-5-10-20)14-23(21)33-26(31)30-32(27(33)36)16-19-8-6-7-11-22(19)28/h6-8,11-14,17,20H,3-5,9-10,15-16H2,1-2H3,(H,29,34).

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

2-[(2-chlorophenyl)methyl]-N-cyclohexyl-4-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide has a molecular weight of 508.02 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chlorophenyl)methyl]-N-cyclohexyl-4-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is sourced from PubChem (CID 50774710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).