1-methylazepane;11-methylbenzo[b][1]benzazepine;1-methylbenzotriazole;9-methylcarbazole;1-methylimidazole;1-methylindole;4-methylmorpholine;10-methylphenothiazine;10-methylphenoxazine;1-methylpiperidine;1-methylpyrazole;1-methylpyrrolidine;4-methylthiomorpholine;1-methyltriazole;1-methyl-1,2,4-triazole

C112H145N23O2S2 — CID 159937390

About 1-methylazepane;11-methylbenzo[b][1]benzazepine;1-methylbenzotriazole;9-methylcarbazole;1-methylimidazole;1-methylindole;4-methylmorpholine;10-methylphenothiazine;10-methylphenoxazine;1-methylpiperidine;1-methylpyrazole;1-methylpyrrolidine;4-methylthiomorpholine;1-methyltriazole;1-methyl-1,2,4-triazole

1-methylazepane;11-methylbenzo[b][1]benzazepine;1-methylbenzotriazole;9-methylcarbazole;1-methylimidazole;1-methylindole;4-methylmorpholine;10-methylphenothiazine;10-methylphenoxazine;1-methylpiperidine;1-methylpyrazole;1-methylpyrrolidine;4-methylthiomorpholine;1-methyltriazole;1-methyl-1,2,4-triazole (PubChem CID 159937390) has the molecular formula C112H145N23O2S2 and a molecular weight of 1909.68 g/mol. Its IUPAC name is 1-methylazepane;11-methylbenzo[b][1]benzazepine;1-methylbenzotriazole;9-methylcarbazole;1-methylimidazole;1-methylindole;4-methylmorpholine;10-methylphenothiazine;10-methylphenoxazine;1-methylpiperidine;1-methylpyrazole;1-methylpyrrolidine;4-methylthiomorpholine;1-methyltriazole;1-methyl-1,2,4-triazole.

Molecular Properties

• Compound Name: 1-methylazepane;11-methylbenzo[b][1]benzazepine;1-methylbenzotriazole;9-methylcarbazole;1-methylimidazole;1-methylindole;4-methylmorpholine;10-methylphenothiazine;10-methylphenoxazine;1-methylpiperidine;1-methylpyrazole;1-methylpyrrolidine;4-methylthiomorpholine;1-methyltriazole;1-methyl-1,2,4-triazole
• PubChem CID: 159937390
• Molecular Formula: C112H145N23O2S2
• Molecular Weight: 1909.68 g/mol
• Exact Mass: 1908.14
• IUPAC Name: 1-methylazepane;11-methylbenzo[b][1]benzazepine;1-methylbenzotriazole;9-methylcarbazole;1-methylimidazole;1-methylindole;4-methylmorpholine;10-methylphenothiazine;10-methylphenoxazine;1-methylpiperidine;1-methylpyrazole;1-methylpyrrolidine;4-methylthiomorpholine;1-methyltriazole;1-methyl-1,2,4-triazole
• SMILES: CN1CCCC1.CN1CCCCC1.CN1CCCCCC1.CN1CCOCC1.CN1CCSCC1.CN1c2ccccc2C=Cc2ccccc21.CN1c2ccccc2Oc2ccccc21.CN1c2ccccc2Sc2ccccc21.Cn1c2ccccc2c2ccccc21.Cn1ccc2ccccc21.Cn1cccn1.Cn1ccnc1.Cn1ccnn1.Cn1cncn1.Cn1nnc2ccccc21
• InChI: InChI=1S/C15H13N.C13H11NO.C13H11NS.C13H11N.C9H9N.C7H7N3.C7H15N.C6H13N.C5H11NO.C5H11NS.C5H11N.2C4H6N2.2C3H5N3/c1-16-14-8-4-2-6-12(14)10-11-13-7-3-5-9-15(13)16;2*1-14-10-6-2-4-8-12(10)15-13-9-5-3-7-11(13)14;1-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)14;1-10-7-6-8-4-2-3-5-9(8)10;1-10-7-5-3-2-4-6(7)8-9-10;1-8-6-4-2-3-5-7-8;1-7-5-3-2-4-6-7;2*1-6-2-4-7-5-3-6;1-6-4-2-3-5-6;1-6-3-2-5-4-6;1-6-4-2-3-5-6;1-6-3-4-2-5-6;1-6-3-2-4-5-6/h2-11H,1H3;2*2-9H,1H3;2-9H,1H3;2-7H,1H3;2-5H,1H3;2-7H2,1H3;2-6H2,1H3;2*2-5H2,1H3;2-5H2,1H3;2*2-4H,1H3;2*2-3H,1H3
• InChIKey: OAKVHOPGEBZODG-UHFFFAOYSA-N
• XLogP: 22.29
• TPSA: 182.01 Ų
• H-Bond Acceptors: 27
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1909.68
LogP ≤ 5	22.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-methylazepane;11-methylbenzo[b][1]benzazepine;1-methylbenzotriazole;9-methylcarbazole;1-methylimidazole;1-methylindole;4-methylmorpholine;10-methylphenothiazine;10-methylphenoxazine;1-methylpiperidine;1-methylpyrazole;1-methylpyrrolidine;4-methylthiomorpholine;1-methyltriazole;1-methyl-1,2,4-triazole?

The IUPAC name of 1-methylazepane;11-methylbenzo[b][1]benzazepine;1-methylbenzotriazole;9-methylcarbazole;1-methylimidazole;1-methylindole;4-methylmorpholine;10-methylphenothiazine;10-methylphenoxazine;1-methylpiperidine;1-methylpyrazole;1-methylpyrrolidine;4-methylthiomorpholine;1-methyltriazole;1-methyl-1,2,4-triazole (CID 159937390) is 1-methylazepane;11-methylbenzo[b][1]benzazepine;1-methylbenzotriazole;9-methylcarbazole;1-methylimidazole;1-methylindole;4-methylmorpholine;10-methylphenothiazine;10-methylphenoxazine;1-methylpiperidine;1-methylpyrazole;1-methylpyrrolidine;4-methylthiomorpholine;1-methyltriazole;1-methyl-1,2,4-triazole.

What is the SMILES notation for 1-methylazepane;11-methylbenzo[b][1]benzazepine;1-methylbenzotriazole;9-methylcarbazole;1-methylimidazole;1-methylindole;4-methylmorpholine;10-methylphenothiazine;10-methylphenoxazine;1-methylpiperidine;1-methylpyrazole;1-methylpyrrolidine;4-methylthiomorpholine;1-methyltriazole;1-methyl-1,2,4-triazole?

The canonical SMILES for 1-methylazepane;11-methylbenzo[b][1]benzazepine;1-methylbenzotriazole;9-methylcarbazole;1-methylimidazole;1-methylindole;4-methylmorpholine;10-methylphenothiazine;10-methylphenoxazine;1-methylpiperidine;1-methylpyrazole;1-methylpyrrolidine;4-methylthiomorpholine;1-methyltriazole;1-methyl-1,2,4-triazole is CN1CCCC1.CN1CCCCC1.CN1CCCCCC1.CN1CCOCC1.CN1CCSCC1.CN1c2ccccc2C=Cc2ccccc21.CN1c2ccccc2Oc2ccccc21.CN1c2ccccc2Sc2ccccc21.Cn1c2ccccc2c2ccccc21.Cn1ccc2ccccc21.Cn1cccn1.Cn1ccnc1.Cn1ccnn1.Cn1cncn1.Cn1nnc2ccccc21.

What is the InChIKey of 1-methylazepane;11-methylbenzo[b][1]benzazepine;1-methylbenzotriazole;9-methylcarbazole;1-methylimidazole;1-methylindole;4-methylmorpholine;10-methylphenothiazine;10-methylphenoxazine;1-methylpiperidine;1-methylpyrazole;1-methylpyrrolidine;4-methylthiomorpholine;1-methyltriazole;1-methyl-1,2,4-triazole?

The InChIKey is OAKVHOPGEBZODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N.C13H11NO.C13H11NS.C13H11N.C9H9N.C7H7N3.C7H15N.C6H13N.C5H11NO.C5H11NS.C5H11N.2C4H6N2.2C3H5N3/c1-16-14-8-4-2-6-12(14)10-11-13-7-3-5-9-15(13)16;2*1-14-10-6-2-4-8-12(10)15-13-9-5-3-7-11(13)14;1-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)14;1-10-7-6-8-4-2-3-5-9(8)10;1-10-7-5-3-2-4-6(7)8-9-10;1-8-6-4-2-3-5-7-8;1-7-5-3-2-4-6-7;2*1-6-2-4-7-5-3-6;1-6-4-2-3-5-6;1-6-3-2-5-4-6;1-6-4-2-3-5-6;1-6-3-4-2-5-6;1-6-3-2-4-5-6/h2-11H,1H3;2*2-9H,1H3;2-9H,1H3;2-7H,1H3;2-5H,1H3;2-7H2,1H3;2-6H2,1H3;2*2-5H2,1H3;2-5H2,1H3;2*2-4H,1H3;2*2-3H,1H3.

What are the key properties of 1-methylazepane;11-methylbenzo[b][1]benzazepine;1-methylbenzotriazole;9-methylcarbazole;1-methylimidazole;1-methylindole;4-methylmorpholine;10-methylphenothiazine;10-methylphenoxazine;1-methylpiperidine;1-methylpyrazole;1-methylpyrrolidine;4-methylthiomorpholine;1-methyltriazole;1-methyl-1,2,4-triazole?

1-methylazepane;11-methylbenzo[b][1]benzazepine;1-methylbenzotriazole;9-methylcarbazole;1-methylimidazole;1-methylindole;4-methylmorpholine;10-methylphenothiazine;10-methylphenoxazine;1-methylpiperidine;1-methylpyrazole;1-methylpyrrolidine;4-methylthiomorpholine;1-methyltriazole;1-methyl-1,2,4-triazole has a molecular weight of 1909.68 g/mol, XLogP of 22.29, 0 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methylazepane;11-methylbenzo[b][1]benzazepine;1-methylbenzotriazole;9-methylcarbazole;1-methylimidazole;1-methylindole;4-methylmorpholine;10-methylphenothiazine;10-methylphenoxazine;1-methylpiperidine;1-methylpyrazole;1-methylpyrrolidine;4-methylthiomorpholine;1-methyltriazole;1-methyl-1,2,4-triazole is sourced from PubChem (CID 159937390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).