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

C21H24N4OS2 — CID 19721111

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

N-(3,4-dimethylphenyl)-2-[[5-(4,5-dimethylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19721111) has the molecular formula C21H24N4OS2 and a molecular weight of 412.58 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-[[5-(4,5-dimethylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3,4-dimethylphenyl)-2-[[5-(4,5-dimethylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 19721111
• Molecular Formula: C21H24N4OS2
• Molecular Weight: 412.58 g/mol
• Exact Mass: 412.14
• IUPAC Name: N-(3,4-dimethylphenyl)-2-[[5-(4,5-dimethylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1-c1csc(C)c1C
• InChI: InChI=1S/C21H24N4OS2/c1-6-9-25-20(18-11-27-16(5)15(18)4)23-24-21(25)28-12-19(26)22-17-8-7-13(2)14(3)10-17/h6-8,10-11H,1,9,12H2,2-5H3,(H,22,26)
• InChIKey: NIJZZBMSJVBHRN-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.58
LogP ≤ 5	5.16
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 N-(3,4-dimethylphenyl)-2-[[5-(4,5-dimethylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(3,4-dimethylphenyl)-2-[[5-(4,5-dimethylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19721111) is N-(3,4-dimethylphenyl)-2-[[5-(4,5-dimethylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(3,4-dimethylphenyl)-2-[[5-(4,5-dimethylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1-c1csc(C)c1C.

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

The InChIKey is NIJZZBMSJVBHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS2/c1-6-9-25-20(18-11-27-16(5)15(18)4)23-24-21(25)28-12-19(26)22-17-8-7-13(2)14(3)10-17/h6-8,10-11H,1,9,12H2,2-5H3,(H,22,26).

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

N-(3,4-dimethylphenyl)-2-[[5-(4,5-dimethylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 412.58 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dimethylphenyl)-2-[[5-(4,5-dimethylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19721111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).