N-tert-butyl-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide

C17H21N5O2S — CID 51258689

About N-tert-butyl-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide

N-tert-butyl-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide (PubChem CID 51258689) has the molecular formula C17H21N5O2S and a molecular weight of 359.46 g/mol. Its IUPAC name is N-tert-butyl-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
• PubChem CID: 51258689
• Molecular Formula: C17H21N5O2S
• Molecular Weight: 359.46 g/mol
• Exact Mass: 359.14
• IUPAC Name: N-tert-butyl-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
• SMILES: CC(Sc1nnc2n(C)c(=O)c3ccccc3n12)C(=O)NC(C)(C)C
• InChI: InChI=1S/C17H21N5O2S/c1-10(13(23)18-17(2,3)4)25-16-20-19-15-21(5)14(24)11-8-6-7-9-12(11)22(15)16/h6-10H,1-5H3,(H,18,23)
• InChIKey: KSDGUNYHGMKTQA-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 81.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.46
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide?

The IUPAC name of N-tert-butyl-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide (CID 51258689) is N-tert-butyl-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide.

What is the SMILES notation for N-tert-butyl-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide?

The canonical SMILES for N-tert-butyl-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide is CC(Sc1nnc2n(C)c(=O)c3ccccc3n12)C(=O)NC(C)(C)C.

What is the InChIKey of N-tert-butyl-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide?

The InChIKey is KSDGUNYHGMKTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2S/c1-10(13(23)18-17(2,3)4)25-16-20-19-15-21(5)14(24)11-8-6-7-9-12(11)22(15)16/h6-10H,1-5H3,(H,18,23).

What are the key properties of N-tert-butyl-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide?

N-tert-butyl-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide has a molecular weight of 359.46 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide is sourced from PubChem (CID 51258689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).