2-chloro-4-phenoxypyrrolo[2,1-f][1,2,4]triazine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;methane;2-methylpyridine;4-phenoxy-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazine;pyridin-4-amine;2-pyridin-2-yl-N-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine

C66H64Cl3N19O2 — CID 157086635

About 2-chloro-4-phenoxypyrrolo[2,1-f][1,2,4]triazine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;methane;2-methylpyridine;4-phenoxy-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazine;pyridin-4-amine;2-pyridin-2-yl-N-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine

2-chloro-4-phenoxypyrrolo[2,1-f][1,2,4]triazine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;methane;2-methylpyridine;4-phenoxy-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazine;pyridin-4-amine;2-pyridin-2-yl-N-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 157086635) has the molecular formula C66H64Cl3N19O2 and a molecular weight of 1261.73 g/mol. Its IUPAC name is 2-chloro-4-phenoxypyrrolo[2,1-f][1,2,4]triazine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;methane;2-methylpyridine;4-phenoxy-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazine;pyridin-4-amine;2-pyridin-2-yl-N-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

• Compound Name: 2-chloro-4-phenoxypyrrolo[2,1-f][1,2,4]triazine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;methane;2-methylpyridine;4-phenoxy-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazine;pyridin-4-amine;2-pyridin-2-yl-N-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine
• PubChem CID: 157086635
• Molecular Formula: C66H64Cl3N19O2
• Molecular Weight: 1261.73 g/mol
• Exact Mass: 1259.46
• IUPAC Name: 2-chloro-4-phenoxypyrrolo[2,1-f][1,2,4]triazine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;methane;2-methylpyridine;4-phenoxy-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazine;pyridin-4-amine;2-pyridin-2-yl-N-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine
• SMILES: C.C.C.C.Cc1ccccn1.Clc1nc(Cl)c2cccn2n1.Clc1nc(Oc2ccccc2)c2cccn2n1.Nc1ccncc1.c1ccc(-c2nc(Nc3ccncc3)c3cccn3n2)nc1.c1ccc(Oc2nc(-c3ccccn3)nn3cccc23)cc1
• InChI: InChI=1S/C17H12N4O.C16H12N6.C12H8ClN3O.C6H3Cl2N3.C6H7N.C5H6N2.4CH4/c1-2-7-13(8-3-1)22-17-15-10-6-12-21(15)20-16(19-17)14-9-4-5-11-18-14;1-2-8-18-13(4-1)15-20-16(14-5-3-11-22(14)21-15)19-12-6-9-17-10-7-12;13-12-14-11(10-7-4-8-16(10)15-12)17-9-5-2-1-3-6-9;7-5-4-2-1-3-11(4)10-6(8)9-5;1-6-4-2-3-5-7-6;6-5-1-3-7-4-2-5;;;;/h1-12H;1-11H,(H,17,19,20,21);1-8H;1-3H;2-5H,1H3;1-4H,(H2,6,7);4*1H4
• InChIKey: AEDXUYYPHIQOQN-UHFFFAOYSA-N
• XLogP: 16.32
• TPSA: 241.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 8
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1261.73
LogP ≤ 5	16.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-phenoxypyrrolo[2,1-f][1,2,4]triazine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;methane;2-methylpyridine;4-phenoxy-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazine;pyridin-4-amine;2-pyridin-2-yl-N-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine?

The IUPAC name of 2-chloro-4-phenoxypyrrolo[2,1-f][1,2,4]triazine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;methane;2-methylpyridine;4-phenoxy-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazine;pyridin-4-amine;2-pyridin-2-yl-N-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 157086635) is 2-chloro-4-phenoxypyrrolo[2,1-f][1,2,4]triazine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;methane;2-methylpyridine;4-phenoxy-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazine;pyridin-4-amine;2-pyridin-2-yl-N-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine.

What is the SMILES notation for 2-chloro-4-phenoxypyrrolo[2,1-f][1,2,4]triazine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;methane;2-methylpyridine;4-phenoxy-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazine;pyridin-4-amine;2-pyridin-2-yl-N-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine?

The canonical SMILES for 2-chloro-4-phenoxypyrrolo[2,1-f][1,2,4]triazine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;methane;2-methylpyridine;4-phenoxy-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazine;pyridin-4-amine;2-pyridin-2-yl-N-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine is C.C.C.C.Cc1ccccn1.Clc1nc(Cl)c2cccn2n1.Clc1nc(Oc2ccccc2)c2cccn2n1.Nc1ccncc1.c1ccc(-c2nc(Nc3ccncc3)c3cccn3n2)nc1.c1ccc(Oc2nc(-c3ccccn3)nn3cccc23)cc1.

What is the InChIKey of 2-chloro-4-phenoxypyrrolo[2,1-f][1,2,4]triazine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;methane;2-methylpyridine;4-phenoxy-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazine;pyridin-4-amine;2-pyridin-2-yl-N-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine?

The InChIKey is AEDXUYYPHIQOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O.C16H12N6.C12H8ClN3O.C6H3Cl2N3.C6H7N.C5H6N2.4CH4/c1-2-7-13(8-3-1)22-17-15-10-6-12-21(15)20-16(19-17)14-9-4-5-11-18-14;1-2-8-18-13(4-1)15-20-16(14-5-3-11-22(14)21-15)19-12-6-9-17-10-7-12;13-12-14-11(10-7-4-8-16(10)15-12)17-9-5-2-1-3-6-9;7-5-4-2-1-3-11(4)10-6(8)9-5;1-6-4-2-3-5-7-6;6-5-1-3-7-4-2-5;;;;/h1-12H;1-11H,(H,17,19,20,21);1-8H;1-3H;2-5H,1H3;1-4H,(H2,6,7);4*1H4.

What are the key properties of 2-chloro-4-phenoxypyrrolo[2,1-f][1,2,4]triazine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;methane;2-methylpyridine;4-phenoxy-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazine;pyridin-4-amine;2-pyridin-2-yl-N-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine?

2-chloro-4-phenoxypyrrolo[2,1-f][1,2,4]triazine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;methane;2-methylpyridine;4-phenoxy-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazine;pyridin-4-amine;2-pyridin-2-yl-N-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 1261.73 g/mol, XLogP of 16.32, 8 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-phenoxypyrrolo[2,1-f][1,2,4]triazine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;methane;2-methylpyridine;4-phenoxy-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazine;pyridin-4-amine;2-pyridin-2-yl-N-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 157086635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).