5-N-(5-chloro-2-methoxyphenyl)-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine

C18H16ClN5O3 — CID 112966913

About 5-N-(5-chloro-2-methoxyphenyl)-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine

5-N-(5-chloro-2-methoxyphenyl)-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine (PubChem CID 112966913) has the molecular formula C18H16ClN5O3 and a molecular weight of 385.81 g/mol. Its IUPAC name is 5-N-(5-chloro-2-methoxyphenyl)-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

• Compound Name: 5-N-(5-chloro-2-methoxyphenyl)-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine
• PubChem CID: 112966913
• Molecular Formula: C18H16ClN5O3
• Molecular Weight: 385.81 g/mol
• Exact Mass: 385.09
• IUPAC Name: 5-N-(5-chloro-2-methoxyphenyl)-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine
• SMILES: COc1ccc(Cl)cc1Nc1cnnc(Nc2ccc3c(c2)OCCO3)n1
• InChI: InChI=1S/C18H16ClN5O3/c1-25-14-4-2-11(19)8-13(14)22-17-10-20-24-18(23-17)21-12-3-5-15-16(9-12)27-7-6-26-15/h2-5,8-10H,6-7H2,1H3,(H2,21,22,23,24)
• InChIKey: OCORDNHBHOSPLU-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 90.42 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	385.81
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-N-(5-chloro-2-methoxyphenyl)-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine?

The IUPAC name of 5-N-(5-chloro-2-methoxyphenyl)-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine (CID 112966913) is 5-N-(5-chloro-2-methoxyphenyl)-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-(5-chloro-2-methoxyphenyl)-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine?

The canonical SMILES for 5-N-(5-chloro-2-methoxyphenyl)-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine is COc1ccc(Cl)cc1Nc1cnnc(Nc2ccc3c(c2)OCCO3)n1.

What is the InChIKey of 5-N-(5-chloro-2-methoxyphenyl)-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine?

The InChIKey is OCORDNHBHOSPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O3/c1-25-14-4-2-11(19)8-13(14)22-17-10-20-24-18(23-17)21-12-3-5-15-16(9-12)27-7-6-26-15/h2-5,8-10H,6-7H2,1H3,(H2,21,22,23,24).

What are the key properties of 5-N-(5-chloro-2-methoxyphenyl)-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine?

5-N-(5-chloro-2-methoxyphenyl)-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine has a molecular weight of 385.81 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-(5-chloro-2-methoxyphenyl)-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112966913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).