N-(3,5-dichlorophenyl)-2-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C25H22Cl2N4OS2 — CID 17307603

About N-(3,5-dichlorophenyl)-2-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3,5-dichlorophenyl)-2-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 17307603) has the molecular formula C25H22Cl2N4OS2 and a molecular weight of 529.52 g/mol. Its IUPAC name is N-(3,5-dichlorophenyl)-2-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3,5-dichlorophenyl)-2-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 17307603
• Molecular Formula: C25H22Cl2N4OS2
• Molecular Weight: 529.52 g/mol
• Exact Mass: 528.06
• IUPAC Name: N-(3,5-dichlorophenyl)-2-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1-c1csc(C)c1-c1ccc(C)cc1
• InChI: InChI=1S/C25H22Cl2N4OS2/c1-4-9-31-24(21-13-33-16(3)23(21)17-7-5-15(2)6-8-17)29-30-25(31)34-14-22(32)28-20-11-18(26)10-19(27)12-20/h4-8,10-13H,1,9,14H2,2-3H3,(H,28,32)
• InChIKey: UZAZJURQUVYVDW-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.52
LogP ≤ 5	7.51
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-(3,5-dichlorophenyl)-2-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(3,5-dichlorophenyl)-2-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 17307603) is N-(3,5-dichlorophenyl)-2-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(3,5-dichlorophenyl)-2-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1-c1csc(C)c1-c1ccc(C)cc1.

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

The InChIKey is UZAZJURQUVYVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N4OS2/c1-4-9-31-24(21-13-33-16(3)23(21)17-7-5-15(2)6-8-17)29-30-25(31)34-14-22(32)28-20-11-18(26)10-19(27)12-20/h4-8,10-13H,1,9,14H2,2-3H3,(H,28,32).

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

N-(3,5-dichlorophenyl)-2-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 529.52 g/mol, XLogP of 7.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,5-dichlorophenyl)-2-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 17307603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).