N-(2,3-dimethylphenyl)-2-[[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide

C22H24N6O2S — CID 2504027

About N-(2,3-dimethylphenyl)-2-[[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide

N-(2,3-dimethylphenyl)-2-[[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide (PubChem CID 2504027) has the molecular formula C22H24N6O2S and a molecular weight of 436.54 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-[[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide.

Molecular Properties

• Compound Name: N-(2,3-dimethylphenyl)-2-[[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide
• PubChem CID: 2504027
• Molecular Formula: C22H24N6O2S
• Molecular Weight: 436.54 g/mol
• Exact Mass: 436.17
• IUPAC Name: N-(2,3-dimethylphenyl)-2-[[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide
• SMILES: C=CCn1c(SCC(=O)NCC(=O)Nc2cccc(C)c2C)nnc1-c1ccncc1
• InChI: InChI=1S/C22H24N6O2S/c1-4-12-28-21(17-8-10-23-11-9-17)26-27-22(28)31-14-20(30)24-13-19(29)25-18-7-5-6-15(2)16(18)3/h4-11H,1,12-14H2,2-3H3,(H,24,30)(H,25,29)
• InChIKey: YTZOIKGGJBNHSH-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 101.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.54
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-2-[[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide?

The IUPAC name of N-(2,3-dimethylphenyl)-2-[[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide (CID 2504027) is N-(2,3-dimethylphenyl)-2-[[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide.

What is the SMILES notation for N-(2,3-dimethylphenyl)-2-[[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide?

The canonical SMILES for N-(2,3-dimethylphenyl)-2-[[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide is C=CCn1c(SCC(=O)NCC(=O)Nc2cccc(C)c2C)nnc1-c1ccncc1.

What is the InChIKey of N-(2,3-dimethylphenyl)-2-[[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide?

The InChIKey is YTZOIKGGJBNHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2S/c1-4-12-28-21(17-8-10-23-11-9-17)26-27-22(28)31-14-20(30)24-13-19(29)25-18-7-5-6-15(2)16(18)3/h4-11H,1,12-14H2,2-3H3,(H,24,30)(H,25,29).

What are the key properties of N-(2,3-dimethylphenyl)-2-[[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide?

N-(2,3-dimethylphenyl)-2-[[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide has a molecular weight of 436.54 g/mol, XLogP of 2.99, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dimethylphenyl)-2-[[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide is sourced from PubChem (CID 2504027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).