N-(1,3-benzothiazol-2-ylmethyl)-2-(5-methyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;5-(2-fluorophenyl)-N-[(3-fluoro-2-pyridinyl)methyl]-2-(5-methyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(6-methoxy-5-methyl-3-pyridinyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(5-methyl-3-pyridinyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine

C97H80F2N24OS3 — CID 160858785

About N-(1,3-benzothiazol-2-ylmethyl)-2-(5-methyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;5-(2-fluorophenyl)-N-[(3-fluoro-2-pyridinyl)methyl]-2-(5-methyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(6-methoxy-5-methyl-3-pyridinyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(5-methyl-3-pyridinyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine

N-(1,3-benzothiazol-2-ylmethyl)-2-(5-methyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;5-(2-fluorophenyl)-N-[(3-fluoro-2-pyridinyl)methyl]-2-(5-methyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(6-methoxy-5-methyl-3-pyridinyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(5-methyl-3-pyridinyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 160858785) has the molecular formula C97H80F2N24OS3 and a molecular weight of 1732.07 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-2-(5-methyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;5-(2-fluorophenyl)-N-[(3-fluoro-2-pyridinyl)methyl]-2-(5-methyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(6-methoxy-5-methyl-3-pyridinyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(5-methyl-3-pyridinyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-2-ylmethyl)-2-(5-methyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;5-(2-fluorophenyl)-N-[(3-fluoro-2-pyridinyl)methyl]-2-(5-methyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(6-methoxy-5-methyl-3-pyridinyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(5-methyl-3-pyridinyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine
• PubChem CID: 160858785
• Molecular Formula: C97H80F2N24OS3
• Molecular Weight: 1732.07 g/mol
• Exact Mass: 1730.61
• IUPAC Name: N-(1,3-benzothiazol-2-ylmethyl)-2-(5-methyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;5-(2-fluorophenyl)-N-[(3-fluoro-2-pyridinyl)methyl]-2-(5-methyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(6-methoxy-5-methyl-3-pyridinyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(5-methyl-3-pyridinyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine
• SMILES: COc1ncc(-c2nc(NCc3nc(C)cs3)c3c(-c4ccccc4)ccn3n2)cc1C.Cc1cncc(-c2nc(NCc3nc(C)cs3)c3c(-c4ccccc4)ccn3n2)c1.Cc1cncc(-c2nc(NCc3nc4ccccc4s3)c3c(-c4ccccc4)ccn3n2)c1.Cc1cncc(-c2nc(NCc3ncccc3F)c3c(-c4ccccc4F)ccn3n2)c1
• InChI: InChI=1S/C26H20N6S.C24H18F2N6.C24H22N6OS.C23H20N6S/c1-17-13-19(15-27-14-17)25-30-26(28-16-23-29-21-9-5-6-10-22(21)33-23)24-20(11-12-32(24)31-25)18-7-3-2-4-8-18;1-15-11-16(13-27-12-15)23-30-24(29-14-21-20(26)7-4-9-28-21)22-18(8-10-32(22)31-23)17-5-2-3-6-19(17)25;1-15-11-18(12-26-24(15)31-3)22-28-23(25-13-20-27-16(2)14-32-20)21-19(9-10-30(21)29-22)17-7-5-4-6-8-17;1-15-10-18(12-24-11-15)22-27-23(25-13-20-26-16(2)14-30-20)21-19(8-9-29(21)28-22)17-6-4-3-5-7-17/h2-15H,16H2,1H3,(H,28,30,31);2-13H,14H2,1H3,(H,29,30,31);4-12,14H,13H2,1-3H3,(H,25,28,29);3-12,14H,13H2,1-2H3,(H,25,27,28)
• InChIKey: SKFDOCYWFVLPOW-UHFFFAOYSA-N
• XLogP: 21.34
• TPSA: 281.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 21
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1732.07
LogP ≤ 5	21.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-2-(5-methyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;5-(2-fluorophenyl)-N-[(3-fluoro-2-pyridinyl)methyl]-2-(5-methyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(6-methoxy-5-methyl-3-pyridinyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(5-methyl-3-pyridinyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine?

The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-2-(5-methyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;5-(2-fluorophenyl)-N-[(3-fluoro-2-pyridinyl)methyl]-2-(5-methyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(6-methoxy-5-methyl-3-pyridinyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(5-methyl-3-pyridinyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 160858785) is N-(1,3-benzothiazol-2-ylmethyl)-2-(5-methyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;5-(2-fluorophenyl)-N-[(3-fluoro-2-pyridinyl)methyl]-2-(5-methyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(6-methoxy-5-methyl-3-pyridinyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(5-methyl-3-pyridinyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine.

What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-2-(5-methyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;5-(2-fluorophenyl)-N-[(3-fluoro-2-pyridinyl)methyl]-2-(5-methyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(6-methoxy-5-methyl-3-pyridinyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(5-methyl-3-pyridinyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine?

The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-2-(5-methyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;5-(2-fluorophenyl)-N-[(3-fluoro-2-pyridinyl)methyl]-2-(5-methyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(6-methoxy-5-methyl-3-pyridinyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(5-methyl-3-pyridinyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine is COc1ncc(-c2nc(NCc3nc(C)cs3)c3c(-c4ccccc4)ccn3n2)cc1C.Cc1cncc(-c2nc(NCc3nc(C)cs3)c3c(-c4ccccc4)ccn3n2)c1.Cc1cncc(-c2nc(NCc3nc4ccccc4s3)c3c(-c4ccccc4)ccn3n2)c1.Cc1cncc(-c2nc(NCc3ncccc3F)c3c(-c4ccccc4F)ccn3n2)c1.

What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-2-(5-methyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;5-(2-fluorophenyl)-N-[(3-fluoro-2-pyridinyl)methyl]-2-(5-methyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(6-methoxy-5-methyl-3-pyridinyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(5-methyl-3-pyridinyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine?

The InChIKey is SKFDOCYWFVLPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N6S.C24H18F2N6.C24H22N6OS.C23H20N6S/c1-17-13-19(15-27-14-17)25-30-26(28-16-23-29-21-9-5-6-10-22(21)33-23)24-20(11-12-32(24)31-25)18-7-3-2-4-8-18;1-15-11-16(13-27-12-15)23-30-24(29-14-21-20(26)7-4-9-28-21)22-18(8-10-32(22)31-23)17-5-2-3-6-19(17)25;1-15-11-18(12-26-24(15)31-3)22-28-23(25-13-20-27-16(2)14-32-20)21-19(9-10-30(21)29-22)17-7-5-4-6-8-17;1-15-10-18(12-24-11-15)22-27-23(25-13-20-26-16(2)14-30-20)21-19(8-9-29(21)28-22)17-6-4-3-5-7-17/h2-15H,16H2,1H3,(H,28,30,31);2-13H,14H2,1H3,(H,29,30,31);4-12,14H,13H2,1-3H3,(H,25,28,29);3-12,14H,13H2,1-2H3,(H,25,27,28).

What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-2-(5-methyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;5-(2-fluorophenyl)-N-[(3-fluoro-2-pyridinyl)methyl]-2-(5-methyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(6-methoxy-5-methyl-3-pyridinyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(5-methyl-3-pyridinyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine?

N-(1,3-benzothiazol-2-ylmethyl)-2-(5-methyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;5-(2-fluorophenyl)-N-[(3-fluoro-2-pyridinyl)methyl]-2-(5-methyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(6-methoxy-5-methyl-3-pyridinyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(5-methyl-3-pyridinyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 1732.07 g/mol, XLogP of 21.34, 21 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-2-ylmethyl)-2-(5-methyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;5-(2-fluorophenyl)-N-[(3-fluoro-2-pyridinyl)methyl]-2-(5-methyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(6-methoxy-5-methyl-3-pyridinyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(5-methyl-3-pyridinyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 160858785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).