4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[2-oxo-2-(propylamino)ethyl]benzamide

C17H22N6O3S — CID 9092437

About 4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[2-oxo-2-(propylamino)ethyl]benzamide

4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[2-oxo-2-(propylamino)ethyl]benzamide (PubChem CID 9092437) has the molecular formula C17H22N6O3S and a molecular weight of 390.47 g/mol. Its IUPAC name is 4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[2-oxo-2-(propylamino)ethyl]benzamide.

Molecular Properties

• Compound Name: 4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[2-oxo-2-(propylamino)ethyl]benzamide
• PubChem CID: 9092437
• Molecular Formula: C17H22N6O3S
• Molecular Weight: 390.47 g/mol
• Exact Mass: 390.15
• IUPAC Name: 4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[2-oxo-2-(propylamino)ethyl]benzamide
• SMILES: CCCNC(=O)CNC(=O)c1ccc(NC(=O)CSc2nncn2C)cc1
• InChI: InChI=1S/C17H22N6O3S/c1-3-8-18-14(24)9-19-16(26)12-4-6-13(7-5-12)21-15(25)10-27-17-22-20-11-23(17)2/h4-7,11H,3,8-10H2,1-2H3,(H,18,24)(H,19,26)(H,21,25)
• InChIKey: NBVSXHNZKNWVCR-UHFFFAOYSA-N
• XLogP: 0.80
• TPSA: 118.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.47
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[2-oxo-2-(propylamino)ethyl]benzamide?

The IUPAC name of 4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[2-oxo-2-(propylamino)ethyl]benzamide (CID 9092437) is 4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[2-oxo-2-(propylamino)ethyl]benzamide.

What is the SMILES notation for 4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[2-oxo-2-(propylamino)ethyl]benzamide?

The canonical SMILES for 4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[2-oxo-2-(propylamino)ethyl]benzamide is CCCNC(=O)CNC(=O)c1ccc(NC(=O)CSc2nncn2C)cc1.

What is the InChIKey of 4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[2-oxo-2-(propylamino)ethyl]benzamide?

The InChIKey is NBVSXHNZKNWVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O3S/c1-3-8-18-14(24)9-19-16(26)12-4-6-13(7-5-12)21-15(25)10-27-17-22-20-11-23(17)2/h4-7,11H,3,8-10H2,1-2H3,(H,18,24)(H,19,26)(H,21,25).

What are the key properties of 4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[2-oxo-2-(propylamino)ethyl]benzamide?

4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[2-oxo-2-(propylamino)ethyl]benzamide has a molecular weight of 390.47 g/mol, XLogP of 0.80, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[2-oxo-2-(propylamino)ethyl]benzamide is sourced from PubChem (CID 9092437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).