N-(3-acetylphenyl)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C25H23N5O2S — CID 112785462

About N-(3-acetylphenyl)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide

N-(3-acetylphenyl)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 112785462) has the molecular formula C25H23N5O2S and a molecular weight of 457.56 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-(3-acetylphenyl)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
• PubChem CID: 112785462
• Molecular Formula: C25H23N5O2S
• Molecular Weight: 457.56 g/mol
• Exact Mass: 457.16
• IUPAC Name: N-(3-acetylphenyl)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
• SMILES: CC(=O)c1cccc(NC(=O)C(C)Sc2nnc(-c3ccncc3)n2Cc2ccccc2)c1
• InChI: InChI=1S/C25H23N5O2S/c1-17(31)21-9-6-10-22(15-21)27-24(32)18(2)33-25-29-28-23(20-11-13-26-14-12-20)30(25)16-19-7-4-3-5-8-19/h3-15,18H,16H2,1-2H3,(H,27,32)
• InChIKey: PSPSUCVPBGISDW-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 89.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.56
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?

The IUPAC name of N-(3-acetylphenyl)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 112785462) is N-(3-acetylphenyl)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

What is the SMILES notation for N-(3-acetylphenyl)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?

The canonical SMILES for N-(3-acetylphenyl)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide is CC(=O)c1cccc(NC(=O)C(C)Sc2nnc(-c3ccncc3)n2Cc2ccccc2)c1.

What is the InChIKey of N-(3-acetylphenyl)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?

The InChIKey is PSPSUCVPBGISDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2S/c1-17(31)21-9-6-10-22(15-21)27-24(32)18(2)33-25-29-28-23(20-11-13-26-14-12-20)30(25)16-19-7-4-3-5-8-19/h3-15,18H,16H2,1-2H3,(H,27,32).

What are the key properties of N-(3-acetylphenyl)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?

N-(3-acetylphenyl)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 457.56 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-acetylphenyl)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 112785462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).