N-(5-chloro-2-pyridinyl)-2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H24ClN5O2S — CID 17307788

About N-(5-chloro-2-pyridinyl)-2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(5-chloro-2-pyridinyl)-2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 17307788) has the molecular formula C22H24ClN5O2S and a molecular weight of 457.99 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(5-chloro-2-pyridinyl)-2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 17307788
• Molecular Formula: C22H24ClN5O2S
• Molecular Weight: 457.99 g/mol
• Exact Mass: 457.13
• IUPAC Name: N-(5-chloro-2-pyridinyl)-2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccc(Cl)cn2)nnc1C(C)Oc1ccc(C)cc1C
• InChI: InChI=1S/C22H24ClN5O2S/c1-5-10-28-21(16(4)30-18-8-6-14(2)11-15(18)3)26-27-22(28)31-13-20(29)25-19-9-7-17(23)12-24-19/h5-9,11-12,16H,1,10,13H2,2-4H3,(H,24,25,29)
• InChIKey: UHQVGNGDOPJFJT-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.99
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
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-(5-chloro-2-pyridinyl)-2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(5-chloro-2-pyridinyl)-2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 17307788) is N-(5-chloro-2-pyridinyl)-2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(5-chloro-2-pyridinyl)-2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(5-chloro-2-pyridinyl)-2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2ccc(Cl)cn2)nnc1C(C)Oc1ccc(C)cc1C.

What is the InChIKey of N-(5-chloro-2-pyridinyl)-2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is UHQVGNGDOPJFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O2S/c1-5-10-28-21(16(4)30-18-8-6-14(2)11-15(18)3)26-27-22(28)31-13-20(29)25-19-9-7-17(23)12-24-19/h5-9,11-12,16H,1,10,13H2,2-4H3,(H,24,25,29).

What are the key properties of N-(5-chloro-2-pyridinyl)-2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-(5-chloro-2-pyridinyl)-2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 457.99 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-pyridinyl)-2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 17307788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).