5-N-[2-(3-chlorophenyl)ethyl]-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine

C19H18ClN5O2 — CID 112961096

About 5-N-[2-(3-chlorophenyl)ethyl]-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine

5-N-[2-(3-chlorophenyl)ethyl]-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine (PubChem CID 112961096) has the molecular formula C19H18ClN5O2 and a molecular weight of 383.84 g/mol. Its IUPAC name is 5-N-[2-(3-chlorophenyl)ethyl]-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

• Compound Name: 5-N-[2-(3-chlorophenyl)ethyl]-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine
• PubChem CID: 112961096
• Molecular Formula: C19H18ClN5O2
• Molecular Weight: 383.84 g/mol
• Exact Mass: 383.11
• IUPAC Name: 5-N-[2-(3-chlorophenyl)ethyl]-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine
• SMILES: Clc1cccc(CCNc2cnnc(Nc3ccc4c(c3)OCCO4)n2)c1
• InChI: InChI=1S/C19H18ClN5O2/c20-14-3-1-2-13(10-14)6-7-21-18-12-22-25-19(24-18)23-15-4-5-16-17(11-15)27-9-8-26-16/h1-5,10-12H,6-9H2,(H2,21,23,24,25)
• InChIKey: QHYHQQGCVSGGQD-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 81.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.84
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-N-[2-(3-chlorophenyl)ethyl]-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine?

The IUPAC name of 5-N-[2-(3-chlorophenyl)ethyl]-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine (CID 112961096) is 5-N-[2-(3-chlorophenyl)ethyl]-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine.

What is the SMILES notation for 5-N-[2-(3-chlorophenyl)ethyl]-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine?

The canonical SMILES for 5-N-[2-(3-chlorophenyl)ethyl]-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine is Clc1cccc(CCNc2cnnc(Nc3ccc4c(c3)OCCO4)n2)c1.

What is the InChIKey of 5-N-[2-(3-chlorophenyl)ethyl]-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine?

The InChIKey is QHYHQQGCVSGGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O2/c20-14-3-1-2-13(10-14)6-7-21-18-12-22-25-19(24-18)23-15-4-5-16-17(11-15)27-9-8-26-16/h1-5,10-12H,6-9H2,(H2,21,23,24,25).

What are the key properties of 5-N-[2-(3-chlorophenyl)ethyl]-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine?

5-N-[2-(3-chlorophenyl)ethyl]-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine has a molecular weight of 383.84 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-[2-(3-chlorophenyl)ethyl]-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112961096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).