2-[[4-(5-chloro-2-methoxyphenyl)-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide

C21H19Cl2N5O3S — CID 40910394

About 2-[[4-(5-chloro-2-methoxyphenyl)-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide

2-[[4-(5-chloro-2-methoxyphenyl)-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide (PubChem CID 40910394) has the molecular formula C21H19Cl2N5O3S and a molecular weight of 492.39 g/mol. Its IUPAC name is 2-[[4-(5-chloro-2-methoxyphenyl)-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-(5-chloro-2-methoxyphenyl)-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide
• PubChem CID: 40910394
• Molecular Formula: C21H19Cl2N5O3S
• Molecular Weight: 492.39 g/mol
• Exact Mass: 491.06
• IUPAC Name: 2-[[4-(5-chloro-2-methoxyphenyl)-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide
• SMILES: C=CCNC(=O)NC(=O)CSc1nnc(-c2cccc(Cl)c2)n1-c1cc(Cl)ccc1OC
• InChI: InChI=1S/C21H19Cl2N5O3S/c1-3-9-24-20(30)25-18(29)12-32-21-27-26-19(13-5-4-6-14(22)10-13)28(21)16-11-15(23)7-8-17(16)31-2/h3-8,10-11H,1,9,12H2,2H3,(H2,24,25,29,30)
• InChIKey: DSFKFXOGOXZBPV-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.39
LogP ≤ 5	4.35
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 2-[[4-(5-chloro-2-methoxyphenyl)-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide?

The IUPAC name of 2-[[4-(5-chloro-2-methoxyphenyl)-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide (CID 40910394) is 2-[[4-(5-chloro-2-methoxyphenyl)-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide.

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

The canonical SMILES for 2-[[4-(5-chloro-2-methoxyphenyl)-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide is C=CCNC(=O)NC(=O)CSc1nnc(-c2cccc(Cl)c2)n1-c1cc(Cl)ccc1OC.

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

The InChIKey is DSFKFXOGOXZBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N5O3S/c1-3-9-24-20(30)25-18(29)12-32-21-27-26-19(13-5-4-6-14(22)10-13)28(21)16-11-15(23)7-8-17(16)31-2/h3-8,10-11H,1,9,12H2,2H3,(H2,24,25,29,30).

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

2-[[4-(5-chloro-2-methoxyphenyl)-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide has a molecular weight of 492.39 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(5-chloro-2-methoxyphenyl)-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide is sourced from PubChem (CID 40910394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).