5-(3-chlorophenyl)-N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1,2,4-triazin-3-amine

C19H17ClN4O2 — CID 42297772

About 5-(3-chlorophenyl)-N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1,2,4-triazin-3-amine

5-(3-chlorophenyl)-N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1,2,4-triazin-3-amine (PubChem CID 42297772) has the molecular formula C19H17ClN4O2 and a molecular weight of 368.82 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1,2,4-triazin-3-amine.

Molecular Properties

• Compound Name: 5-(3-chlorophenyl)-N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1,2,4-triazin-3-amine
• PubChem CID: 42297772
• Molecular Formula: C19H17ClN4O2
• Molecular Weight: 368.82 g/mol
• Exact Mass: 368.10
• IUPAC Name: 5-(3-chlorophenyl)-N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1,2,4-triazin-3-amine
• SMILES: Clc1cccc(-c2cnnc(NCC[C@@H]3COc4ccccc4O3)n2)c1
• InChI: InChI=1S/C19H17ClN4O2/c20-14-5-3-4-13(10-14)16-11-22-24-19(23-16)21-9-8-15-12-25-17-6-1-2-7-18(17)26-15/h1-7,10-11,15H,8-9,12H2,(H,21,23,24)/t15-/m1/s1
• InChIKey: BMPYHEMJCIDJPA-OAHLLOKOSA-N
• XLogP: 3.83
• TPSA: 69.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.82
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1,2,4-triazin-3-amine?

The IUPAC name of 5-(3-chlorophenyl)-N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1,2,4-triazin-3-amine (CID 42297772) is 5-(3-chlorophenyl)-N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1,2,4-triazin-3-amine.

What is the SMILES notation for 5-(3-chlorophenyl)-N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1,2,4-triazin-3-amine?

The canonical SMILES for 5-(3-chlorophenyl)-N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1,2,4-triazin-3-amine is Clc1cccc(-c2cnnc(NCC[C@@H]3COc4ccccc4O3)n2)c1.

What is the InChIKey of 5-(3-chlorophenyl)-N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1,2,4-triazin-3-amine?

The InChIKey is BMPYHEMJCIDJPA-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H17ClN4O2/c20-14-5-3-4-13(10-14)16-11-22-24-19(23-16)21-9-8-15-12-25-17-6-1-2-7-18(17)26-15/h1-7,10-11,15H,8-9,12H2,(H,21,23,24)/t15-/m1/s1.

What are the key properties of 5-(3-chlorophenyl)-N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1,2,4-triazin-3-amine?

5-(3-chlorophenyl)-N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1,2,4-triazin-3-amine has a molecular weight of 368.82 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-chlorophenyl)-N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1,2,4-triazin-3-amine is sourced from PubChem (CID 42297772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).