N-(5-chloro-2-methoxyphenyl)-2-[[4-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H23Cl2N5O3S — CID 2229588

About N-(5-chloro-2-methoxyphenyl)-2-[[4-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(5-chloro-2-methoxyphenyl)-2-[[4-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2229588) has the molecular formula C22H23Cl2N5O3S and a molecular weight of 508.43 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-2-[[4-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(5-chloro-2-methoxyphenyl)-2-[[4-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 2229588
• Molecular Formula: C22H23Cl2N5O3S
• Molecular Weight: 508.43 g/mol
• Exact Mass: 507.09
• IUPAC Name: N-(5-chloro-2-methoxyphenyl)-2-[[4-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: COc1ccc(Cl)cc1NC(=O)CSc1nnc(CN2CCOCC2)n1-c1ccc(Cl)cc1
• InChI: InChI=1S/C22H23Cl2N5O3S/c1-31-19-7-4-16(24)12-18(19)25-21(30)14-33-22-27-26-20(13-28-8-10-32-11-9-28)29(22)17-5-2-15(23)3-6-17/h2-7,12H,8-11,13-14H2,1H3,(H,25,30)
• InChIKey: DPUCJXXBMHLQAJ-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 81.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.43
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[[4-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[[4-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2229588) is N-(5-chloro-2-methoxyphenyl)-2-[[4-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-2-[[4-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-2-[[4-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(Cl)cc1NC(=O)CSc1nnc(CN2CCOCC2)n1-c1ccc(Cl)cc1.

What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-2-[[4-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is DPUCJXXBMHLQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N5O3S/c1-31-19-7-4-16(24)12-18(19)25-21(30)14-33-22-27-26-20(13-28-8-10-32-11-9-28)29(22)17-5-2-15(23)3-6-17/h2-7,12H,8-11,13-14H2,1H3,(H,25,30).

What are the key properties of N-(5-chloro-2-methoxyphenyl)-2-[[4-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-(5-chloro-2-methoxyphenyl)-2-[[4-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 508.43 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-methoxyphenyl)-2-[[4-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2229588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).