2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide

C17H18ClN5O2S — CID 7869592

About 2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide

2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide (PubChem CID 7869592) has the molecular formula C17H18ClN5O2S and a molecular weight of 391.88 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide
• PubChem CID: 7869592
• Molecular Formula: C17H18ClN5O2S
• Molecular Weight: 391.88 g/mol
• Exact Mass: 391.09
• IUPAC Name: 2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide
• SMILES: C=CCn1c(SCC(=O)NC(=O)NC2CC2)nnc1-c1ccc(Cl)cc1
• InChI: InChI=1S/C17H18ClN5O2S/c1-2-9-23-15(11-3-5-12(18)6-4-11)21-22-17(23)26-10-14(24)20-16(25)19-13-7-8-13/h2-6,13H,1,7-10H2,(H2,19,20,24,25)
• InChIKey: YOGQINZJYPJPML-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.88
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
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-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide?

The IUPAC name of 2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide (CID 7869592) is 2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide.

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

The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide is C=CCn1c(SCC(=O)NC(=O)NC2CC2)nnc1-c1ccc(Cl)cc1.

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

The InChIKey is YOGQINZJYPJPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5O2S/c1-2-9-23-15(11-3-5-12(18)6-4-11)21-22-17(23)26-10-14(24)20-16(25)19-13-7-8-13/h2-6,13H,1,7-10H2,(H2,19,20,24,25).

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

2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide has a molecular weight of 391.88 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide is sourced from PubChem (CID 7869592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).