5-(2,6-dichlorophenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine

C18H13Cl2N5OS — CID 44609583

About 5-(2,6-dichlorophenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine

5-(2,6-dichlorophenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine (PubChem CID 44609583) has the molecular formula C18H13Cl2N5OS and a molecular weight of 418.31 g/mol. Its IUPAC name is 5-(2,6-dichlorophenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine.

Molecular Properties

• Compound Name: 5-(2,6-dichlorophenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine
• PubChem CID: 44609583
• Molecular Formula: C18H13Cl2N5OS
• Molecular Weight: 418.31 g/mol
• Exact Mass: 417.02
• IUPAC Name: 5-(2,6-dichlorophenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine
• SMILES: COc1ccc2sc(CNc3nncc(-c4c(Cl)cccc4Cl)n3)nc2c1
• InChI: InChI=1S/C18H13Cl2N5OS/c1-26-10-5-6-15-13(7-10)23-16(27-15)9-21-18-24-14(8-22-25-18)17-11(19)3-2-4-12(17)20/h2-8H,9H2,1H3,(H,21,24,25)
• InChIKey: QXYYGNCFVRQOCX-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 72.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.31
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dichlorophenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine?

The IUPAC name of 5-(2,6-dichlorophenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine (CID 44609583) is 5-(2,6-dichlorophenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine.

What is the SMILES notation for 5-(2,6-dichlorophenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine?

The canonical SMILES for 5-(2,6-dichlorophenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine is COc1ccc2sc(CNc3nncc(-c4c(Cl)cccc4Cl)n3)nc2c1.

What is the InChIKey of 5-(2,6-dichlorophenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine?

The InChIKey is QXYYGNCFVRQOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2N5OS/c1-26-10-5-6-15-13(7-10)23-16(27-15)9-21-18-24-14(8-22-25-18)17-11(19)3-2-4-12(17)20/h2-8H,9H2,1H3,(H,21,24,25).

What are the key properties of 5-(2,6-dichlorophenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine?

5-(2,6-dichlorophenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine has a molecular weight of 418.31 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,6-dichlorophenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine is sourced from PubChem (CID 44609583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).