2-[(4-chlorophenyl)methyl]-N-cyclohexyl-4-methyl-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

C24H32ClN5O3 — CID 74926274

About 2-[(4-chlorophenyl)methyl]-N-cyclohexyl-4-methyl-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

2-[(4-chlorophenyl)methyl]-N-cyclohexyl-4-methyl-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (PubChem CID 74926274) has the molecular formula C24H32ClN5O3 and a molecular weight of 474.01 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-N-cyclohexyl-4-methyl-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)methyl]-N-cyclohexyl-4-methyl-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
• PubChem CID: 74926274
• Molecular Formula: C24H32ClN5O3
• Molecular Weight: 474.01 g/mol
• Exact Mass: 473.22
• IUPAC Name: 2-[(4-chlorophenyl)methyl]-N-cyclohexyl-4-methyl-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
• SMILES: CN1C(=O)C2CCC(C(=O)NC3CCCCC3)CC2N2C(=O)N(Cc3ccc(Cl)cc3)NC12
• InChI: InChI=1S/C24H32ClN5O3/c1-28-22(32)19-12-9-16(21(31)26-18-5-3-2-4-6-18)13-20(19)30-23(28)27-29(24(30)33)14-15-7-10-17(25)11-8-15/h7-8,10-11,16,18-20,23,27H,2-6,9,12-14H2,1H3,(H,26,31)
• InChIKey: QKQMPHOZGRIEMX-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 84.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.01
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-N-cyclohexyl-4-methyl-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

The IUPAC name of 2-[(4-chlorophenyl)methyl]-N-cyclohexyl-4-methyl-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (CID 74926274) is 2-[(4-chlorophenyl)methyl]-N-cyclohexyl-4-methyl-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-N-cyclohexyl-4-methyl-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

The canonical SMILES for 2-[(4-chlorophenyl)methyl]-N-cyclohexyl-4-methyl-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is CN1C(=O)C2CCC(C(=O)NC3CCCCC3)CC2N2C(=O)N(Cc3ccc(Cl)cc3)NC12.

What is the InChIKey of 2-[(4-chlorophenyl)methyl]-N-cyclohexyl-4-methyl-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

The InChIKey is QKQMPHOZGRIEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN5O3/c1-28-22(32)19-12-9-16(21(31)26-18-5-3-2-4-6-18)13-20(19)30-23(28)27-29(24(30)33)14-15-7-10-17(25)11-8-15/h7-8,10-11,16,18-20,23,27H,2-6,9,12-14H2,1H3,(H,26,31).

What are the key properties of 2-[(4-chlorophenyl)methyl]-N-cyclohexyl-4-methyl-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

2-[(4-chlorophenyl)methyl]-N-cyclohexyl-4-methyl-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide has a molecular weight of 474.01 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenyl)methyl]-N-cyclohexyl-4-methyl-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is sourced from PubChem (CID 74926274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).