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

C16H19ClN4O2S — CID 19635390

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

2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19635390) has the molecular formula C16H19ClN4O2S and a molecular weight of 366.87 g/mol. Its IUPAC name is 2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 19635390
• Molecular Formula: C16H19ClN4O2S
• Molecular Weight: 366.87 g/mol
• Exact Mass: 366.09
• IUPAC Name: 2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(N)=O)nnc1C(C)Oc1cc(C)ccc1Cl
• InChI: InChI=1S/C16H19ClN4O2S/c1-4-7-21-15(19-20-16(21)24-9-14(18)22)11(3)23-13-8-10(2)5-6-12(13)17/h4-6,8,11H,1,7,9H2,2-3H3,(H2,18,22)
• InChIKey: RFLXFWUVRMOKRT-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 83.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.87
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of 2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19635390) is 2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for 2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(N)=O)nnc1C(C)Oc1cc(C)ccc1Cl.

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

The InChIKey is RFLXFWUVRMOKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O2S/c1-4-7-21-15(19-20-16(21)24-9-14(18)22)11(3)23-13-8-10(2)5-6-12(13)17/h4-6,8,11H,1,7,9H2,2-3H3,(H2,18,22).

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

2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 366.87 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19635390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).