N-(3-methylphenyl)-2-[4-[(7S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide

C20H19N5O3 — CID 137045167

About N-(3-methylphenyl)-2-[4-[(7S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide

N-(3-methylphenyl)-2-[4-[(7S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide (PubChem CID 137045167) has the molecular formula C20H19N5O3 and a molecular weight of 377.40 g/mol. Its IUPAC name is N-(3-methylphenyl)-2-[4-[(7S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(3-methylphenyl)-2-[4-[(7S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide
• PubChem CID: 137045167
• Molecular Formula: C20H19N5O3
• Molecular Weight: 377.40 g/mol
• Exact Mass: 377.15
• IUPAC Name: N-(3-methylphenyl)-2-[4-[(7S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide
• SMILES: Cc1cccc(NC(=O)COc2ccc([C@@H]3CC(=O)Nc4ncnn43)cc2)c1
• InChI: InChI=1S/C20H19N5O3/c1-13-3-2-4-15(9-13)23-19(27)11-28-16-7-5-14(6-8-16)17-10-18(26)24-20-21-12-22-25(17)20/h2-9,12,17H,10-11H2,1H3,(H,23,27)(H,21,22,24,26)/t17-/m0/s1
• InChIKey: QZWHCYRKRUXLDX-KRWDZBQOSA-N
• XLogP: 2.54
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.40
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-2-[4-[(7S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide?

The IUPAC name of N-(3-methylphenyl)-2-[4-[(7S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide (CID 137045167) is N-(3-methylphenyl)-2-[4-[(7S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide.

What is the SMILES notation for N-(3-methylphenyl)-2-[4-[(7S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide?

The canonical SMILES for N-(3-methylphenyl)-2-[4-[(7S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide is Cc1cccc(NC(=O)COc2ccc([C@@H]3CC(=O)Nc4ncnn43)cc2)c1.

What is the InChIKey of N-(3-methylphenyl)-2-[4-[(7S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide?

The InChIKey is QZWHCYRKRUXLDX-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H19N5O3/c1-13-3-2-4-15(9-13)23-19(27)11-28-16-7-5-14(6-8-16)17-10-18(26)24-20-21-12-22-25(17)20/h2-9,12,17H,10-11H2,1H3,(H,23,27)(H,21,22,24,26)/t17-/m0/s1.

What are the key properties of N-(3-methylphenyl)-2-[4-[(7S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide?

N-(3-methylphenyl)-2-[4-[(7S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide has a molecular weight of 377.40 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methylphenyl)-2-[4-[(7S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide is sourced from PubChem (CID 137045167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).