1-(4-chlorophenyl)-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]propane-1,3-diol

C15H16ClN5O2 — CID 126837790

About 1-(4-chlorophenyl)-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]propane-1,3-diol

1-(4-chlorophenyl)-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]propane-1,3-diol (PubChem CID 126837790) has the molecular formula C15H16ClN5O2 and a molecular weight of 333.78 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]propane-1,3-diol.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]propane-1,3-diol
• PubChem CID: 126837790
• Molecular Formula: C15H16ClN5O2
• Molecular Weight: 333.78 g/mol
• Exact Mass: 333.10
• IUPAC Name: 1-(4-chlorophenyl)-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]propane-1,3-diol
• SMILES: Cc1cc(NC(CO)C(O)c2ccc(Cl)cc2)n2ncnc2n1
• InChI: InChI=1S/C15H16ClN5O2/c1-9-6-13(21-15(19-9)17-8-18-21)20-12(7-22)14(23)10-2-4-11(16)5-3-10/h2-6,8,12,14,20,22-23H,7H2,1H3
• InChIKey: URCNIZMMEQTASH-UHFFFAOYSA-N
• XLogP: 1.59
• TPSA: 95.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	333.78
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]propane-1,3-diol?

The IUPAC name of 1-(4-chlorophenyl)-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]propane-1,3-diol (CID 126837790) is 1-(4-chlorophenyl)-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]propane-1,3-diol.

What is the SMILES notation for 1-(4-chlorophenyl)-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]propane-1,3-diol?

The canonical SMILES for 1-(4-chlorophenyl)-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]propane-1,3-diol is Cc1cc(NC(CO)C(O)c2ccc(Cl)cc2)n2ncnc2n1.

What is the InChIKey of 1-(4-chlorophenyl)-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]propane-1,3-diol?

The InChIKey is URCNIZMMEQTASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5O2/c1-9-6-13(21-15(19-9)17-8-18-21)20-12(7-22)14(23)10-2-4-11(16)5-3-10/h2-6,8,12,14,20,22-23H,7H2,1H3.

What are the key properties of 1-(4-chlorophenyl)-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]propane-1,3-diol?

1-(4-chlorophenyl)-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]propane-1,3-diol has a molecular weight of 333.78 g/mol, XLogP of 1.59, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]propane-1,3-diol is sourced from PubChem (CID 126837790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).