N-(2-chloro-3-pyridinyl)-2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H25ClN6OS — CID 19641943

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

N-(2-chloro-3-pyridinyl)-2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19641943) has the molecular formula C21H25ClN6OS and a molecular weight of 444.99 g/mol. Its IUPAC name is N-(2-chloro-3-pyridinyl)-2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2-chloro-3-pyridinyl)-2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 19641943
• Molecular Formula: C21H25ClN6OS
• Molecular Weight: 444.99 g/mol
• Exact Mass: 444.15
• IUPAC Name: N-(2-chloro-3-pyridinyl)-2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: CCN(CC)c1ccc(-c2nnc(SCC(=O)Nc3cccnc3Cl)n2CC)cc1
• InChI: InChI=1S/C21H25ClN6OS/c1-4-27(5-2)16-11-9-15(10-12-16)20-25-26-21(28(20)6-3)30-14-18(29)24-17-8-7-13-23-19(17)22/h7-13H,4-6,14H2,1-3H3,(H,24,29)
• InChIKey: CIUPAAYMDIWVSQ-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 75.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.99
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-3-pyridinyl)-2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(2-chloro-3-pyridinyl)-2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19641943) is N-(2-chloro-3-pyridinyl)-2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(2-chloro-3-pyridinyl)-2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCN(CC)c1ccc(-c2nnc(SCC(=O)Nc3cccnc3Cl)n2CC)cc1.

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

The InChIKey is CIUPAAYMDIWVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6OS/c1-4-27(5-2)16-11-9-15(10-12-16)20-25-26-21(28(20)6-3)30-14-18(29)24-17-8-7-13-23-19(17)22/h7-13H,4-6,14H2,1-3H3,(H,24,29).

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

N-(2-chloro-3-pyridinyl)-2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 444.99 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-3-pyridinyl)-2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19641943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).