2-methyl-3-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)amino]-2-phenylpropan-1-ol

C20H21N5O — CID 5271129

About 2-methyl-3-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)amino]-2-phenylpropan-1-ol

2-methyl-3-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)amino]-2-phenylpropan-1-ol (PubChem CID 5271129) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is 2-methyl-3-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)amino]-2-phenylpropan-1-ol.

Molecular Properties

• Compound Name: 2-methyl-3-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)amino]-2-phenylpropan-1-ol
• PubChem CID: 5271129
• Molecular Formula: C20H21N5O
• Molecular Weight: 347.42 g/mol
• Exact Mass: 347.17
• IUPAC Name: 2-methyl-3-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)amino]-2-phenylpropan-1-ol
• SMILES: Cn1c2ccccc2c2nnc(NCC(C)(CO)c3ccccc3)nc21
• InChI: InChI=1S/C20H21N5O/c1-20(13-26,14-8-4-3-5-9-14)12-21-19-22-18-17(23-24-19)15-10-6-7-11-16(15)25(18)2/h3-11,26H,12-13H2,1-2H3,(H,21,22,24)
• InChIKey: MDGWBEWFFCDFOF-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 75.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	347.42
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)amino]-2-phenylpropan-1-ol?

The IUPAC name of 2-methyl-3-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)amino]-2-phenylpropan-1-ol (CID 5271129) is 2-methyl-3-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)amino]-2-phenylpropan-1-ol.

What is the SMILES notation for 2-methyl-3-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)amino]-2-phenylpropan-1-ol?

The canonical SMILES for 2-methyl-3-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)amino]-2-phenylpropan-1-ol is Cn1c2ccccc2c2nnc(NCC(C)(CO)c3ccccc3)nc21.

What is the InChIKey of 2-methyl-3-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)amino]-2-phenylpropan-1-ol?

The InChIKey is MDGWBEWFFCDFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O/c1-20(13-26,14-8-4-3-5-9-14)12-21-19-22-18-17(23-24-19)15-10-6-7-11-16(15)25(18)2/h3-11,26H,12-13H2,1-2H3,(H,21,22,24).

What are the key properties of 2-methyl-3-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)amino]-2-phenylpropan-1-ol?

2-methyl-3-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)amino]-2-phenylpropan-1-ol has a molecular weight of 347.42 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-3-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)amino]-2-phenylpropan-1-ol is sourced from PubChem (CID 5271129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).