1-[(2-chlorophenyl)methylsulfanyl]-N,4-bis(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

C25H28ClN5O2S — CID 46318757

About 1-[(2-chlorophenyl)methylsulfanyl]-N,4-bis(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

1-[(2-chlorophenyl)methylsulfanyl]-N,4-bis(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (PubChem CID 46318757) has the molecular formula C25H28ClN5O2S and a molecular weight of 498.05 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methylsulfanyl]-N,4-bis(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

Molecular Properties

• Compound Name: 1-[(2-chlorophenyl)methylsulfanyl]-N,4-bis(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
• PubChem CID: 46318757
• Molecular Formula: C25H28ClN5O2S
• Molecular Weight: 498.05 g/mol
• Exact Mass: 497.17
• IUPAC Name: 1-[(2-chlorophenyl)methylsulfanyl]-N,4-bis(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
• SMILES: CC(C)CNC(=O)c1ccc2c(=O)n(CC(C)C)c3nnc(SCc4ccccc4Cl)n3c2c1
• InChI: InChI=1S/C25H28ClN5O2S/c1-15(2)12-27-22(32)17-9-10-19-21(11-17)31-24(30(23(19)33)13-16(3)4)28-29-25(31)34-14-18-7-5-6-8-20(18)26/h5-11,15-16H,12-14H2,1-4H3,(H,27,32)
• InChIKey: FSCWQPJKYRMCJC-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 81.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.05
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[(2-chlorophenyl)methylsulfanyl]-N,4-bis(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (CID 46318757) is 1-[(2-chlorophenyl)methylsulfanyl]-N,4-bis(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

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

The canonical SMILES for 1-[(2-chlorophenyl)methylsulfanyl]-N,4-bis(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is CC(C)CNC(=O)c1ccc2c(=O)n(CC(C)C)c3nnc(SCc4ccccc4Cl)n3c2c1.

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

The InChIKey is FSCWQPJKYRMCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O2S/c1-15(2)12-27-22(32)17-9-10-19-21(11-17)31-24(30(23(19)33)13-16(3)4)28-29-25(31)34-14-18-7-5-6-8-20(18)26/h5-11,15-16H,12-14H2,1-4H3,(H,27,32).

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

1-[(2-chlorophenyl)methylsulfanyl]-N,4-bis(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide has a molecular weight of 498.05 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-chlorophenyl)methylsulfanyl]-N,4-bis(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is sourced from PubChem (CID 46318757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).