1-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

C26H29N5O3S — CID 50774432

About 1-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

1-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (PubChem CID 50774432) has the molecular formula C26H29N5O3S and a molecular weight of 491.62 g/mol. Its IUPAC name is 1-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
• PubChem CID: 50774432
• Molecular Formula: C26H29N5O3S
• Molecular Weight: 491.62 g/mol
• Exact Mass: 491.20
• IUPAC Name: 1-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
• SMILES: CCCn1c(=O)c2ccc(C(=O)NCC(C)C)cc2n2c(SCC(=O)c3ccc(C)cc3)nnc12
• InChI: InChI=1S/C26H29N5O3S/c1-5-12-30-24(34)20-11-10-19(23(33)27-14-16(2)3)13-21(20)31-25(30)28-29-26(31)35-15-22(32)18-8-6-17(4)7-9-18/h6-11,13,16H,5,12,14-15H2,1-4H3,(H,27,33)
• InChIKey: VSIZXCMLXNUPQM-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 98.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.62
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

The IUPAC name of 1-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (CID 50774432) is 1-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

What is the SMILES notation for 1-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

The canonical SMILES for 1-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is CCCn1c(=O)c2ccc(C(=O)NCC(C)C)cc2n2c(SCC(=O)c3ccc(C)cc3)nnc12.

What is the InChIKey of 1-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

The InChIKey is VSIZXCMLXNUPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3S/c1-5-12-30-24(34)20-11-10-19(23(33)27-14-16(2)3)13-21(20)31-25(30)28-29-26(31)35-15-22(32)18-8-6-17(4)7-9-18/h6-11,13,16H,5,12,14-15H2,1-4H3,(H,27,33).

What are the key properties of 1-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

1-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide has a molecular weight of 491.62 g/mol, XLogP of 4.12, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is sourced from PubChem (CID 50774432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).