2-[[4-(2,5-dichlorophenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hexyl-1,3-thiazole-4-carboxamide

C26H27Cl2N5O2S2 — CID 42770145

About 2-[[4-(2,5-dichlorophenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hexyl-1,3-thiazole-4-carboxamide

2-[[4-(2,5-dichlorophenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hexyl-1,3-thiazole-4-carboxamide (PubChem CID 42770145) has the molecular formula C26H27Cl2N5O2S2 and a molecular weight of 576.58 g/mol. Its IUPAC name is 2-[[4-(2,5-dichlorophenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hexyl-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[4-(2,5-dichlorophenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hexyl-1,3-thiazole-4-carboxamide
• PubChem CID: 42770145
• Molecular Formula: C26H27Cl2N5O2S2
• Molecular Weight: 576.58 g/mol
• Exact Mass: 575.10
• IUPAC Name: 2-[[4-(2,5-dichlorophenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hexyl-1,3-thiazole-4-carboxamide
• SMILES: CCCCCCNC(=O)c1csc(CSc2nnc(-c3cccc(OC)c3)n2-c2cc(Cl)ccc2Cl)n1
• InChI: InChI=1S/C26H27Cl2N5O2S2/c1-3-4-5-6-12-29-25(34)21-15-36-23(30-21)16-37-26-32-31-24(17-8-7-9-19(13-17)35-2)33(26)22-14-18(27)10-11-20(22)28/h7-11,13-15H,3-6,12,16H2,1-2H3,(H,29,34)
• InChIKey: UXALWXMGEWQRCO-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.58
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,5-dichlorophenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hexyl-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[[4-(2,5-dichlorophenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hexyl-1,3-thiazole-4-carboxamide (CID 42770145) is 2-[[4-(2,5-dichlorophenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hexyl-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[[4-(2,5-dichlorophenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hexyl-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[[4-(2,5-dichlorophenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hexyl-1,3-thiazole-4-carboxamide is CCCCCCNC(=O)c1csc(CSc2nnc(-c3cccc(OC)c3)n2-c2cc(Cl)ccc2Cl)n1.

What is the InChIKey of 2-[[4-(2,5-dichlorophenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hexyl-1,3-thiazole-4-carboxamide?

The InChIKey is UXALWXMGEWQRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N5O2S2/c1-3-4-5-6-12-29-25(34)21-15-36-23(30-21)16-37-26-32-31-24(17-8-7-9-19(13-17)35-2)33(26)22-14-18(27)10-11-20(22)28/h7-11,13-15H,3-6,12,16H2,1-2H3,(H,29,34).

What are the key properties of 2-[[4-(2,5-dichlorophenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hexyl-1,3-thiazole-4-carboxamide?

2-[[4-(2,5-dichlorophenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hexyl-1,3-thiazole-4-carboxamide has a molecular weight of 576.58 g/mol, XLogP of 7.31, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(2,5-dichlorophenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hexyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 42770145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).