2-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(3-chloro-4-methylphenyl)acetamide

C23H23Cl2N5O2S — CID 3481968

About 2-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(3-chloro-4-methylphenyl)acetamide

2-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(3-chloro-4-methylphenyl)acetamide (PubChem CID 3481968) has the molecular formula C23H23Cl2N5O2S and a molecular weight of 504.44 g/mol. Its IUPAC name is 2-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(3-chloro-4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(3-chloro-4-methylphenyl)acetamide
• PubChem CID: 3481968
• Molecular Formula: C23H23Cl2N5O2S
• Molecular Weight: 504.44 g/mol
• Exact Mass: 503.09
• IUPAC Name: 2-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(3-chloro-4-methylphenyl)acetamide
• SMILES: C=CCn1c(CC(=O)Nc2ccc(C)c(Cl)c2)nnc1SCC(=O)Nc1cccc(Cl)c1C
• InChI: InChI=1S/C23H23Cl2N5O2S/c1-4-10-30-20(12-21(31)26-16-9-8-14(2)18(25)11-16)28-29-23(30)33-13-22(32)27-19-7-5-6-17(24)15(19)3/h4-9,11H,1,10,12-13H2,2-3H3,(H,26,31)(H,27,32)
• InChIKey: JZTBBKGRYVJFKP-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.44
LogP ≤ 5	5.30
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-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(3-chloro-4-methylphenyl)acetamide?

The IUPAC name of 2-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(3-chloro-4-methylphenyl)acetamide (CID 3481968) is 2-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(3-chloro-4-methylphenyl)acetamide.

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

The canonical SMILES for 2-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(3-chloro-4-methylphenyl)acetamide is C=CCn1c(CC(=O)Nc2ccc(C)c(Cl)c2)nnc1SCC(=O)Nc1cccc(Cl)c1C.

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

The InChIKey is JZTBBKGRYVJFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N5O2S/c1-4-10-30-20(12-21(31)26-16-9-8-14(2)18(25)11-16)28-29-23(30)33-13-22(32)27-19-7-5-6-17(24)15(19)3/h4-9,11H,1,10,12-13H2,2-3H3,(H,26,31)(H,27,32).

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

2-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(3-chloro-4-methylphenyl)acetamide has a molecular weight of 504.44 g/mol, XLogP of 5.30, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(3-chloro-4-methylphenyl)acetamide is sourced from PubChem (CID 3481968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).