3-[benzyl-[2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]propanamide

C20H24N6O2S — CID 55867289

About 3-[benzyl-[2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]propanamide

3-[benzyl-[2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]propanamide (PubChem CID 55867289) has the molecular formula C20H24N6O2S and a molecular weight of 412.52 g/mol. Its IUPAC name is 3-[benzyl-[2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]propanamide.

Molecular Properties

• Compound Name: 3-[benzyl-[2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]propanamide
• PubChem CID: 55867289
• Molecular Formula: C20H24N6O2S
• Molecular Weight: 412.52 g/mol
• Exact Mass: 412.17
• IUPAC Name: 3-[benzyl-[2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]propanamide
• SMILES: Cc1nc2nc(SCC(=O)N(CCC(N)=O)Cc3ccccc3)nn2c(C)c1C
• InChI: InChI=1S/C20H24N6O2S/c1-13-14(2)22-19-23-20(24-26(19)15(13)3)29-12-18(28)25(10-9-17(21)27)11-16-7-5-4-6-8-16/h4-8H,9-12H2,1-3H3,(H2,21,27)
• InChIKey: CARNEOSQYJLZAJ-UHFFFAOYSA-N
• XLogP: 2.05
• TPSA: 106.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.52
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-[2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]propanamide?

The IUPAC name of 3-[benzyl-[2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]propanamide (CID 55867289) is 3-[benzyl-[2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]propanamide.

What is the SMILES notation for 3-[benzyl-[2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]propanamide?

The canonical SMILES for 3-[benzyl-[2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]propanamide is Cc1nc2nc(SCC(=O)N(CCC(N)=O)Cc3ccccc3)nn2c(C)c1C.

What is the InChIKey of 3-[benzyl-[2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]propanamide?

The InChIKey is CARNEOSQYJLZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2S/c1-13-14(2)22-19-23-20(24-26(19)15(13)3)29-12-18(28)25(10-9-17(21)27)11-16-7-5-4-6-8-16/h4-8H,9-12H2,1-3H3,(H2,21,27).

What are the key properties of 3-[benzyl-[2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]propanamide?

3-[benzyl-[2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]propanamide has a molecular weight of 412.52 g/mol, XLogP of 2.05, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[benzyl-[2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]propanamide is sourced from PubChem (CID 55867289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).