2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;1-methylnaphthalene;2-methyl-1-phenylindole;bis(2-methyl-5-phenylpyrimidine);5-methyl-2-phenylpyrimidine;2-methylpyridine;3-methylpyridine;5-methyl-2-pyridin-4-ylpyrimidine;2-methylpyrimidine;1-methylpyrrolo[2,3-b]pyridine;6-methylquinoline;2-methyl-1,3,5-triazine;toluene

C₁₃₁H₁₂₆N₂₂OS — CID 157075084

About 2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;1-methylnaphthalene;2-methyl-1-phenylindole;bis(2-methyl-5-phenylpyrimidine);5-methyl-2-phenylpyrimidine;2-methylpyridine;3-methylpyridine;5-methyl-2-pyridin-4-ylpyrimidine;2-methylpyrimidine;1-methylpyrrolo[2,3-b]pyridine;6-methylquinoline;2-methyl-1,3,5-triazine;toluene

2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;1-methylnaphthalene;2-methyl-1-phenylindole;bis(2-methyl-5-phenylpyrimidine);5-methyl-2-phenylpyrimidine;2-methylpyridine;3-methylpyridine;5-methyl-2-pyridin-4-ylpyrimidine;2-methylpyrimidine;1-methylpyrrolo[2,3-b]pyridine;6-methylquinoline;2-methyl-1,3,5-triazine;toluene (PubChem CID 157075084) has the molecular formula C₁₃₁H₁₂₆N₂₂OS and a molecular weight of 2056.67 g/mol. Its IUPAC name is 2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;1-methylnaphthalene;2-methyl-1-phenylindole;bis(2-methyl-5-phenylpyrimidine);5-methyl-2-phenylpyrimidine;2-methylpyridine;3-methylpyridine;5-methyl-2-pyridin-4-ylpyrimidine;2-methylpyrimidine;1-methylpyrrolo[2,3-b]pyridine;6-methylquinoline;2-methyl-1,3,5-triazine;toluene.

Molecular Properties

• Compound Name: 2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;1-methylnaphthalene;2-methyl-1-phenylindole;bis(2-methyl-5-phenylpyrimidine);5-methyl-2-phenylpyrimidine;2-methylpyridine;3-methylpyridine;5-methyl-2-pyridin-4-ylpyrimidine;2-methylpyrimidine;1-methylpyrrolo[2,3-b]pyridine;6-methylquinoline;2-methyl-1,3,5-triazine;toluene
• PubChem CID: 157075084
• Molecular Formula: C₁₃₁H₁₂₆N₂₂OS
• Molecular Weight: 2056.67 g/mol
• Exact Mass: 2055.02
• IUPAC Name: 2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;1-methylnaphthalene;2-methyl-1-phenylindole;bis(2-methyl-5-phenylpyrimidine);5-methyl-2-phenylpyrimidine;2-methylpyridine;3-methylpyridine;5-methyl-2-pyridin-4-ylpyrimidine;2-methylpyrimidine;1-methylpyrrolo[2,3-b]pyridine;6-methylquinoline;2-methyl-1,3,5-triazine;toluene
• SMILES: Cc1cc2ccccc2n1-c1ccccc1.Cc1ccc2ncccc2c1.Cc1cccc2ccccc12.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1cnc(-c2ccccc2)nc1.Cc1cnc(-c2ccncc2)nc1.Cc1nc2ccccc2o1.Cc1nc2ccccc2s1.Cc1ncc(-c2ccccc2)cn1.Cc1ncc(-c2ccccc2)cn1.Cc1ncccn1.Cc1ncncn1.Cn1ccc2cccnc21
• InChI: InChI=1S/C15H13N.3C11H10N2.C11H10.C10H9N3.C10H9N.C8H8N2.C8H7NO.C8H7NS.C7H8.2C6H7N.C5H6N2.C4H5N3/c1-12-11-13-7-5-6-10-15(13)16(12)14-8-3-2-4-9-14;2*1-9-12-7-11(8-13-9)10-5-3-2-4-6-10;1-9-7-12-11(13-8-9)10-5-3-2-4-6-10;1-9-5-4-7-10-6-2-3-8-11(9)10;1-8-6-12-10(13-7-8)9-2-4-11-5-3-9;1-8-4-5-10-9(7-8)3-2-6-11-10;1-10-6-4-7-3-2-5-9-8(7)10;2*1-6-9-7-4-2-3-5-8(7)10-6;1-7-5-3-2-4-6-7;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-5-6-3-2-4-7-5;1-4-6-2-5-3-7-4/h2-11H,1H3;3*2-8H,1H3;2-8H,1H3;2-7H,1H3;2-7H,1H3;2-6H,1H3;2*2-5H,1H3;2-6H,1H3;2*2-5H,1H3;2-4H,1H3;2-3H,1H3
• InChIKey: ACWMISWGGJRQBK-UHFFFAOYSA-N
• XLogP: 30.89
• TPSA: 280.80 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 5
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2056.67
LogP ≤ 5	30.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;1-methylnaphthalene;2-methyl-1-phenylindole;bis(2-methyl-5-phenylpyrimidine);5-methyl-2-phenylpyrimidine;2-methylpyridine;3-methylpyridine;5-methyl-2-pyridin-4-ylpyrimidine;2-methylpyrimidine;1-methylpyrrolo[2,3-b]pyridine;6-methylquinoline;2-methyl-1,3,5-triazine;toluene?

The IUPAC name of 2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;1-methylnaphthalene;2-methyl-1-phenylindole;bis(2-methyl-5-phenylpyrimidine);5-methyl-2-phenylpyrimidine;2-methylpyridine;3-methylpyridine;5-methyl-2-pyridin-4-ylpyrimidine;2-methylpyrimidine;1-methylpyrrolo[2,3-b]pyridine;6-methylquinoline;2-methyl-1,3,5-triazine;toluene (CID 157075084) is 2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;1-methylnaphthalene;2-methyl-1-phenylindole;bis(2-methyl-5-phenylpyrimidine);5-methyl-2-phenylpyrimidine;2-methylpyridine;3-methylpyridine;5-methyl-2-pyridin-4-ylpyrimidine;2-methylpyrimidine;1-methylpyrrolo[2,3-b]pyridine;6-methylquinoline;2-methyl-1,3,5-triazine;toluene.

What is the SMILES notation for 2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;1-methylnaphthalene;2-methyl-1-phenylindole;bis(2-methyl-5-phenylpyrimidine);5-methyl-2-phenylpyrimidine;2-methylpyridine;3-methylpyridine;5-methyl-2-pyridin-4-ylpyrimidine;2-methylpyrimidine;1-methylpyrrolo[2,3-b]pyridine;6-methylquinoline;2-methyl-1,3,5-triazine;toluene?

The canonical SMILES for 2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;1-methylnaphthalene;2-methyl-1-phenylindole;bis(2-methyl-5-phenylpyrimidine);5-methyl-2-phenylpyrimidine;2-methylpyridine;3-methylpyridine;5-methyl-2-pyridin-4-ylpyrimidine;2-methylpyrimidine;1-methylpyrrolo[2,3-b]pyridine;6-methylquinoline;2-methyl-1,3,5-triazine;toluene is Cc1cc2ccccc2n1-c1ccccc1.Cc1ccc2ncccc2c1.Cc1cccc2ccccc12.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1cnc(-c2ccccc2)nc1.Cc1cnc(-c2ccncc2)nc1.Cc1nc2ccccc2o1.Cc1nc2ccccc2s1.Cc1ncc(-c2ccccc2)cn1.Cc1ncc(-c2ccccc2)cn1.Cc1ncccn1.Cc1ncncn1.Cn1ccc2cccnc21.

What is the InChIKey of 2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;1-methylnaphthalene;2-methyl-1-phenylindole;bis(2-methyl-5-phenylpyrimidine);5-methyl-2-phenylpyrimidine;2-methylpyridine;3-methylpyridine;5-methyl-2-pyridin-4-ylpyrimidine;2-methylpyrimidine;1-methylpyrrolo[2,3-b]pyridine;6-methylquinoline;2-methyl-1,3,5-triazine;toluene?

The InChIKey is ACWMISWGGJRQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N.3C11H10N2.C11H10.C10H9N3.C10H9N.C8H8N2.C8H7NO.C8H7NS.C7H8.2C6H7N.C5H6N2.C4H5N3/c1-12-11-13-7-5-6-10-15(13)16(12)14-8-3-2-4-9-14;2*1-9-12-7-11(8-13-9)10-5-3-2-4-6-10;1-9-7-12-11(13-8-9)10-5-3-2-4-6-10;1-9-5-4-7-10-6-2-3-8-11(9)10;1-8-6-12-10(13-7-8)9-2-4-11-5-3-9;1-8-4-5-10-9(7-8)3-2-6-11-10;1-10-6-4-7-3-2-5-9-8(7)10;2*1-6-9-7-4-2-3-5-8(7)10-6;1-7-5-3-2-4-6-7;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-5-6-3-2-4-7-5;1-4-6-2-5-3-7-4/h2-11H,1H3;3*2-8H,1H3;2-8H,1H3;2-7H,1H3;2-7H,1H3;2-6H,1H3;2*2-5H,1H3;2-6H,1H3;2*2-5H,1H3;2-4H,1H3;2-3H,1H3.

What are the key properties of 2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;1-methylnaphthalene;2-methyl-1-phenylindole;bis(2-methyl-5-phenylpyrimidine);5-methyl-2-phenylpyrimidine;2-methylpyridine;3-methylpyridine;5-methyl-2-pyridin-4-ylpyrimidine;2-methylpyrimidine;1-methylpyrrolo[2,3-b]pyridine;6-methylquinoline;2-methyl-1,3,5-triazine;toluene?

2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;1-methylnaphthalene;2-methyl-1-phenylindole;bis(2-methyl-5-phenylpyrimidine);5-methyl-2-phenylpyrimidine;2-methylpyridine;3-methylpyridine;5-methyl-2-pyridin-4-ylpyrimidine;2-methylpyrimidine;1-methylpyrrolo[2,3-b]pyridine;6-methylquinoline;2-methyl-1,3,5-triazine;toluene has a molecular weight of 2056.67 g/mol, XLogP of 30.89, 5 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;1-methylnaphthalene;2-methyl-1-phenylindole;bis(2-methyl-5-phenylpyrimidine);5-methyl-2-phenylpyrimidine;2-methylpyridine;3-methylpyridine;5-methyl-2-pyridin-4-ylpyrimidine;2-methylpyrimidine;1-methylpyrrolo[2,3-b]pyridine;6-methylquinoline;2-methyl-1,3,5-triazine;toluene is sourced from PubChem (CID 157075084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157075084 — identifiers, structure, computed properties (public domain)

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