3-(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)propan-1-ol;2-(3-chloropropyl)-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;2-[3-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)propyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;thionyl dichloride

C53H58Cl3N19O5S — CID 158954379

About 3-(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)propan-1-ol;2-(3-chloropropyl)-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;2-[3-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)propyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;thionyl dichloride

3-(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)propan-1-ol;2-(3-chloropropyl)-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;2-[3-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)propyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;thionyl dichloride (PubChem CID 158954379) has the molecular formula C53H58Cl3N19O5S and a molecular weight of 1179.60 g/mol. Its IUPAC name is 3-(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)propan-1-ol;2-(3-chloropropyl)-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;2-[3-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)propyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;thionyl dichloride.

Molecular Properties

• Compound Name: 3-(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)propan-1-ol;2-(3-chloropropyl)-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;2-[3-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)propyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;thionyl dichloride
• PubChem CID: 158954379
• Molecular Formula: C53H58Cl3N19O5S
• Molecular Weight: 1179.60 g/mol
• Exact Mass: 1177.37
• IUPAC Name: 3-(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)propan-1-ol;2-(3-chloropropyl)-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;2-[3-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)propyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;thionyl dichloride
• SMILES: COc1cccc2c1nc(N)n1nc(CCCCl)nc21.COc1cccc2c1nc(N)n1nc(CCCN3Cc4cccnc4C3)nc21.COc1cccc2c1nc(N)n1nc(CCCO)nc21.O=S(Cl)Cl.c1cnc2c(c1)CNC2
• InChI: InChI=1S/C20H21N7O.C13H14ClN5O.C13H15N5O2.C7H8N2.Cl2OS/c1-28-16-7-2-6-14-18(16)24-20(21)27-19(14)23-17(25-27)8-4-10-26-11-13-5-3-9-22-15(13)12-26;1-20-9-5-2-4-8-11(9)17-13(15)19-12(8)16-10(18-19)6-3-7-14;1-20-9-5-2-4-8-11(9)16-13(14)18-12(8)15-10(17-18)6-3-7-19;1-2-6-4-8-5-7(6)9-3-1;1-4(2)3/h2-3,5-7,9H,4,8,10-12H2,1H3,(H2,21,24);2,4-5H,3,6-7H2,1H3,(H2,15,17);2,4-5,19H,3,6-7H2,1H3,(H2,14,16);1-3,8H,4-5H2
• InChIKey: JLVBDQSLGIXWJI-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 313.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 13
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1179.60
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)propan-1-ol;2-(3-chloropropyl)-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;2-[3-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)propyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;thionyl dichloride?

The IUPAC name of 3-(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)propan-1-ol;2-(3-chloropropyl)-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;2-[3-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)propyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;thionyl dichloride (CID 158954379) is 3-(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)propan-1-ol;2-(3-chloropropyl)-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;2-[3-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)propyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;thionyl dichloride.

What is the SMILES notation for 3-(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)propan-1-ol;2-(3-chloropropyl)-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;2-[3-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)propyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;thionyl dichloride?

The canonical SMILES for 3-(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)propan-1-ol;2-(3-chloropropyl)-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;2-[3-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)propyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;thionyl dichloride is COc1cccc2c1nc(N)n1nc(CCCCl)nc21.COc1cccc2c1nc(N)n1nc(CCCN3Cc4cccnc4C3)nc21.COc1cccc2c1nc(N)n1nc(CCCO)nc21.O=S(Cl)Cl.c1cnc2c(c1)CNC2.

What is the InChIKey of 3-(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)propan-1-ol;2-(3-chloropropyl)-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;2-[3-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)propyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;thionyl dichloride?

The InChIKey is JLVBDQSLGIXWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O.C13H14ClN5O.C13H15N5O2.C7H8N2.Cl2OS/c1-28-16-7-2-6-14-18(16)24-20(21)27-19(14)23-17(25-27)8-4-10-26-11-13-5-3-9-22-15(13)12-26;1-20-9-5-2-4-8-11(9)17-13(15)19-12(8)16-10(18-19)6-3-7-14;1-20-9-5-2-4-8-11(9)16-13(14)18-12(8)15-10(17-18)6-3-7-19;1-2-6-4-8-5-7(6)9-3-1;1-4(2)3/h2-3,5-7,9H,4,8,10-12H2,1H3,(H2,21,24);2,4-5H,3,6-7H2,1H3,(H2,15,17);2,4-5,19H,3,6-7H2,1H3,(H2,14,16);1-3,8H,4-5H2;.

What are the key properties of 3-(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)propan-1-ol;2-(3-chloropropyl)-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;2-[3-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)propyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;thionyl dichloride?

3-(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)propan-1-ol;2-(3-chloropropyl)-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;2-[3-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)propyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;thionyl dichloride has a molecular weight of 1179.60 g/mol, XLogP of 6.77, 13 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)propan-1-ol;2-(3-chloropropyl)-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;2-[3-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)propyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;thionyl dichloride is sourced from PubChem (CID 158954379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).