2-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3-methylphenol

C19H17N5O2S — CID 135895407

About 2-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3-methylphenol

2-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3-methylphenol (PubChem CID 135895407) has the molecular formula C19H17N5O2S and a molecular weight of 379.45 g/mol. Its IUPAC name is 2-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3-methylphenol.

Molecular Properties

• Compound Name: 2-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3-methylphenol
• PubChem CID: 135895407
• Molecular Formula: C19H17N5O2S
• Molecular Weight: 379.45 g/mol
• Exact Mass: 379.11
• IUPAC Name: 2-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3-methylphenol
• SMILES: COc1ccc2sc(CNc3nncc(-c4c(C)cccc4O)n3)nc2c1
• InChI: InChI=1S/C19H17N5O2S/c1-11-4-3-5-15(25)18(11)14-9-21-24-19(23-14)20-10-17-22-13-8-12(26-2)6-7-16(13)27-17/h3-9,25H,10H2,1-2H3,(H,20,23,24)
• InChIKey: RZVMWUQLRWQKLF-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 93.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.45
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3-methylphenol?

The IUPAC name of 2-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3-methylphenol (CID 135895407) is 2-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3-methylphenol.

What is the SMILES notation for 2-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3-methylphenol?

The canonical SMILES for 2-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3-methylphenol is COc1ccc2sc(CNc3nncc(-c4c(C)cccc4O)n3)nc2c1.

What is the InChIKey of 2-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3-methylphenol?

The InChIKey is RZVMWUQLRWQKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2S/c1-11-4-3-5-15(25)18(11)14-9-21-24-19(23-14)20-10-17-22-13-8-12(26-2)6-7-16(13)27-17/h3-9,25H,10H2,1-2H3,(H,20,23,24).

What are the key properties of 2-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3-methylphenol?

2-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3-methylphenol has a molecular weight of 379.45 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3-methylphenol is sourced from PubChem (CID 135895407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).