4-(3-methylbutyl)-1-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C21H27N5O2S — CID 7262869

About 4-(3-methylbutyl)-1-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-(3-methylbutyl)-1-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 7262869) has the molecular formula C21H27N5O2S and a molecular weight of 413.55 g/mol. Its IUPAC name is 4-(3-methylbutyl)-1-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

• Compound Name: 4-(3-methylbutyl)-1-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• PubChem CID: 7262869
• Molecular Formula: C21H27N5O2S
• Molecular Weight: 413.55 g/mol
• Exact Mass: 413.19
• IUPAC Name: 4-(3-methylbutyl)-1-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• SMILES: CC(C)CCn1c(=O)c2ccccc2n2c(S[C@@H](C)C(=O)N3CCCC3)nnc12
• InChI: InChI=1S/C21H27N5O2S/c1-14(2)10-13-25-19(28)16-8-4-5-9-17(16)26-20(25)22-23-21(26)29-15(3)18(27)24-11-6-7-12-24/h4-5,8-9,14-15H,6-7,10-13H2,1-3H3/t15-/m0/s1
• InChIKey: CCJYPUJFVNRZJD-HNNXBMFYSA-N
• XLogP: 3.19
• TPSA: 72.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.55
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutyl)-1-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The IUPAC name of 4-(3-methylbutyl)-1-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 7262869) is 4-(3-methylbutyl)-1-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

What is the SMILES notation for 4-(3-methylbutyl)-1-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The canonical SMILES for 4-(3-methylbutyl)-1-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CC(C)CCn1c(=O)c2ccccc2n2c(S[C@@H](C)C(=O)N3CCCC3)nnc12.

What is the InChIKey of 4-(3-methylbutyl)-1-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The InChIKey is CCJYPUJFVNRZJD-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H27N5O2S/c1-14(2)10-13-25-19(28)16-8-4-5-9-17(16)26-20(25)22-23-21(26)29-15(3)18(27)24-11-6-7-12-24/h4-5,8-9,14-15H,6-7,10-13H2,1-3H3/t15-/m0/s1.

What are the key properties of 4-(3-methylbutyl)-1-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

4-(3-methylbutyl)-1-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 413.55 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-methylbutyl)-1-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 7262869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).