2-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-2-ylmethyl)acetamide

C21H17Cl2N5OS2 — CID 29384626

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

2-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 29384626) has the molecular formula C21H17Cl2N5OS2 and a molecular weight of 490.44 g/mol. Its IUPAC name is 2-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-2-ylmethyl)acetamide
• PubChem CID: 29384626
• Molecular Formula: C21H17Cl2N5OS2
• Molecular Weight: 490.44 g/mol
• Exact Mass: 489.03
• IUPAC Name: 2-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-2-ylmethyl)acetamide
• SMILES: CN(Cc1cccs1)C(=O)CSc1nnc(-c2cccnc2)n1-c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C21H17Cl2N5OS2/c1-27(12-16-5-3-9-30-16)19(29)13-31-21-26-25-20(14-4-2-8-24-11-14)28(21)15-6-7-17(22)18(23)10-15/h2-11H,12-13H2,1H3
• InChIKey: KNVDWMKETPGQCD-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 63.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.44
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-2-ylmethyl)acetamide?

The IUPAC name of 2-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-2-ylmethyl)acetamide (CID 29384626) is 2-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-2-ylmethyl)acetamide.

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

The canonical SMILES for 2-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-2-ylmethyl)acetamide is CN(Cc1cccs1)C(=O)CSc1nnc(-c2cccnc2)n1-c1ccc(Cl)c(Cl)c1.

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

The InChIKey is KNVDWMKETPGQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N5OS2/c1-27(12-16-5-3-9-30-16)19(29)13-31-21-26-25-20(14-4-2-8-24-11-14)28(21)15-6-7-17(22)18(23)10-15/h2-11H,12-13H2,1H3.

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

2-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 490.44 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 29384626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).