N-cyclopropyl-2-[[4-[(2-methoxyphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide

C22H21N5O3S — CID 2591690

About N-cyclopropyl-2-[[4-[(2-methoxyphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide

N-cyclopropyl-2-[[4-[(2-methoxyphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide (PubChem CID 2591690) has the molecular formula C22H21N5O3S and a molecular weight of 435.51 g/mol. Its IUPAC name is N-cyclopropyl-2-[[4-[(2-methoxyphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-cyclopropyl-2-[[4-[(2-methoxyphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
• PubChem CID: 2591690
• Molecular Formula: C22H21N5O3S
• Molecular Weight: 435.51 g/mol
• Exact Mass: 435.14
• IUPAC Name: N-cyclopropyl-2-[[4-[(2-methoxyphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
• SMILES: COc1ccccc1Cn1c(=O)c2ccccc2n2c(SCC(=O)NC3CC3)nnc12
• InChI: InChI=1S/C22H21N5O3S/c1-30-18-9-5-2-6-14(18)12-26-20(29)16-7-3-4-8-17(16)27-21(26)24-25-22(27)31-13-19(28)23-15-10-11-15/h2-9,15H,10-13H2,1H3,(H,23,28)
• InChIKey: FBBAWCHCNRGCMM-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 90.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.51
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-cyclopropyl-2-[[4-[(2-methoxyphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide (CID 2591690) is N-cyclopropyl-2-[[4-[(2-methoxyphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-cyclopropyl-2-[[4-[(2-methoxyphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide is COc1ccccc1Cn1c(=O)c2ccccc2n2c(SCC(=O)NC3CC3)nnc12.

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

The InChIKey is FBBAWCHCNRGCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S/c1-30-18-9-5-2-6-14(18)12-26-20(29)16-7-3-4-8-17(16)27-21(26)24-25-22(27)31-13-19(28)23-15-10-11-15/h2-9,15H,10-13H2,1H3,(H,23,28).

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

N-cyclopropyl-2-[[4-[(2-methoxyphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide has a molecular weight of 435.51 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-2-[[4-[(2-methoxyphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide is sourced from PubChem (CID 2591690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).