2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide

C19H18ClN5O2S2 — CID 651987

About 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide

2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide (PubChem CID 651987) has the molecular formula C19H18ClN5O2S2 and a molecular weight of 447.97 g/mol. Its IUPAC name is 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide
• PubChem CID: 651987
• Molecular Formula: C19H18ClN5O2S2
• Molecular Weight: 447.97 g/mol
• Exact Mass: 447.06
• IUPAC Name: 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide
• SMILES: Cc1sc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3)n2C)c(C#N)c1C
• InChI: InChI=1S/C19H18ClN5O2S2/c1-11-12(2)29-18(15(11)8-21)22-17(26)10-28-19-24-23-16(25(19)3)9-27-14-6-4-13(20)5-7-14/h4-7H,9-10H2,1-3H3,(H,22,26)
• InChIKey: XZKAHRMBFKDBMP-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 92.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.97
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide?

The IUPAC name of 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide (CID 651987) is 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide.

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

The canonical SMILES for 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide is Cc1sc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3)n2C)c(C#N)c1C.

What is the InChIKey of 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide?

The InChIKey is XZKAHRMBFKDBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O2S2/c1-11-12(2)29-18(15(11)8-21)22-17(26)10-28-19-24-23-16(25(19)3)9-27-14-6-4-13(20)5-7-14/h4-7H,9-10H2,1-3H3,(H,22,26).

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

2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide has a molecular weight of 447.97 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide is sourced from PubChem (CID 651987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).