azane;2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloro-5-phenylpyrrolo[2,1-f][1,2,4]triazine;5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide

C46H38Cl3N15O2S2 — CID 158166431

About azane;2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloro-5-phenylpyrrolo[2,1-f][1,2,4]triazine;5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide

azane;2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloro-5-phenylpyrrolo[2,1-f][1,2,4]triazine;5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide (PubChem CID 158166431) has the molecular formula C46H38Cl3N15O2S2 and a molecular weight of 1003.41 g/mol. Its IUPAC name is azane;2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloro-5-phenylpyrrolo[2,1-f][1,2,4]triazine;5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide.

Molecular Properties

• Compound Name: azane;2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloro-5-phenylpyrrolo[2,1-f][1,2,4]triazine;5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
• PubChem CID: 158166431
• Molecular Formula: C46H38Cl3N15O2S2
• Molecular Weight: 1003.41 g/mol
• Exact Mass: 1001.18
• IUPAC Name: azane;2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloro-5-phenylpyrrolo[2,1-f][1,2,4]triazine;5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
• SMILES: Cc1nc(CNc2nc(-c3cncc(S(N)(=O)=O)c3)nn3ccc(-c4ccccc4)c23)cs1.Clc1nc(Cl)c2c(-c3ccccc3)ccn2n1.N.Nc1nc(Cl)nn2ccc(-c3ccccc3)c12
• InChI: InChI=1S/C22H19N7O2S2.C12H7Cl2N3.C12H9ClN4.H3N/c1-14-26-17(13-32-14)11-25-22-20-19(15-5-3-2-4-6-15)7-8-29(20)28-21(27-22)16-9-18(12-24-10-16)33(23,30)31;13-11-10-9(8-4-2-1-3-5-8)6-7-17(10)16-12(14)15-11;13-12-15-11(14)10-9(6-7-17(10)16-12)8-4-2-1-3-5-8;/h2-10,12-13H,11H2,1H3,(H2,23,30,31)(H,25,27,28);1-7H;1-7H,(H2,14,15,16);1H3
• InChIKey: LPAGJNRUEKBYDK-UHFFFAOYSA-N
• XLogP: 9.98
• TPSA: 249.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1003.41
LogP ≤ 5	9.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of azane;2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloro-5-phenylpyrrolo[2,1-f][1,2,4]triazine;5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?

The IUPAC name of azane;2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloro-5-phenylpyrrolo[2,1-f][1,2,4]triazine;5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide (CID 158166431) is azane;2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloro-5-phenylpyrrolo[2,1-f][1,2,4]triazine;5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide.

What is the SMILES notation for azane;2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloro-5-phenylpyrrolo[2,1-f][1,2,4]triazine;5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?

The canonical SMILES for azane;2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloro-5-phenylpyrrolo[2,1-f][1,2,4]triazine;5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide is Cc1nc(CNc2nc(-c3cncc(S(N)(=O)=O)c3)nn3ccc(-c4ccccc4)c23)cs1.Clc1nc(Cl)c2c(-c3ccccc3)ccn2n1.N.Nc1nc(Cl)nn2ccc(-c3ccccc3)c12.

What is the InChIKey of azane;2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloro-5-phenylpyrrolo[2,1-f][1,2,4]triazine;5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?

The InChIKey is LPAGJNRUEKBYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O2S2.C12H7Cl2N3.C12H9ClN4.H3N/c1-14-26-17(13-32-14)11-25-22-20-19(15-5-3-2-4-6-15)7-8-29(20)28-21(27-22)16-9-18(12-24-10-16)33(23,30)31;13-11-10-9(8-4-2-1-3-5-8)6-7-17(10)16-12(14)15-11;13-12-15-11(14)10-9(6-7-17(10)16-12)8-4-2-1-3-5-8;/h2-10,12-13H,11H2,1H3,(H2,23,30,31)(H,25,27,28);1-7H;1-7H,(H2,14,15,16);1H3.

What are the key properties of azane;2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloro-5-phenylpyrrolo[2,1-f][1,2,4]triazine;5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?

azane;2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloro-5-phenylpyrrolo[2,1-f][1,2,4]triazine;5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide has a molecular weight of 1003.41 g/mol, XLogP of 9.98, 8 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for azane;2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloro-5-phenylpyrrolo[2,1-f][1,2,4]triazine;5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 158166431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).