3-chloro-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide

C26H24Cl2N4OS — CID 3620578

About 3-chloro-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide

3-chloro-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 3620578) has the molecular formula C26H24Cl2N4OS and a molecular weight of 511.48 g/mol. Its IUPAC name is 3-chloro-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide
• PubChem CID: 3620578
• Molecular Formula: C26H24Cl2N4OS
• Molecular Weight: 511.48 g/mol
• Exact Mass: 510.10
• IUPAC Name: 3-chloro-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide
• SMILES: Cc1ccccc1CSc1nnc(C(C)NC(=O)c2cccc(Cl)c2)n1-c1cc(Cl)ccc1C
• InChI: InChI=1S/C26H24Cl2N4OS/c1-16-7-4-5-8-20(16)15-34-26-31-30-24(32(26)23-14-22(28)12-11-17(23)2)18(3)29-25(33)19-9-6-10-21(27)13-19/h4-14,18H,15H2,1-3H3,(H,29,33)
• InChIKey: AJPBXUOPVHMVAO-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.48
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide?

The IUPAC name of 3-chloro-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide (CID 3620578) is 3-chloro-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide.

What is the SMILES notation for 3-chloro-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide?

The canonical SMILES for 3-chloro-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide is Cc1ccccc1CSc1nnc(C(C)NC(=O)c2cccc(Cl)c2)n1-c1cc(Cl)ccc1C.

What is the InChIKey of 3-chloro-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide?

The InChIKey is AJPBXUOPVHMVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N4OS/c1-16-7-4-5-8-20(16)15-34-26-31-30-24(32(26)23-14-22(28)12-11-17(23)2)18(3)29-25(33)19-9-6-10-21(27)13-19/h4-14,18H,15H2,1-3H3,(H,29,33).

What are the key properties of 3-chloro-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide?

3-chloro-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 511.48 g/mol, XLogP of 6.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 3620578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).