3aH-benzotriazole;1,3-benzodioxole;1,2,3-benzothiadiazole;2,1,3-benzothiadiazole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,4-benzoxazine;imidazo[1,2-a]pyridine;isoquinoline;5-methyl-3H-indole;tridecakis(2-methylpropane);quinoline;1,2,3,4-tetrahydroquinoline

C161H225N17O5S3 — CID 159049293

About 3aH-benzotriazole;1,3-benzodioxole;1,2,3-benzothiadiazole;2,1,3-benzothiadiazole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,4-benzoxazine;imidazo[1,2-a]pyridine;isoquinoline;5-methyl-3H-indole;tridecakis(2-methylpropane);quinoline;1,2,3,4-tetrahydroquinoline

3aH-benzotriazole;1,3-benzodioxole;1,2,3-benzothiadiazole;2,1,3-benzothiadiazole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,4-benzoxazine;imidazo[1,2-a]pyridine;isoquinoline;5-methyl-3H-indole;tridecakis(2-methylpropane);quinoline;1,2,3,4-tetrahydroquinoline (PubChem CID 159049293) has the molecular formula C161H225N17O5S3 and a molecular weight of 2574.89 g/mol. Its IUPAC name is 3aH-benzotriazole;1,3-benzodioxole;1,2,3-benzothiadiazole;2,1,3-benzothiadiazole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,4-benzoxazine;imidazo[1,2-a]pyridine;isoquinoline;5-methyl-3H-indole;tridecakis(2-methylpropane);quinoline;1,2,3,4-tetrahydroquinoline.

Molecular Properties

• Compound Name: 3aH-benzotriazole;1,3-benzodioxole;1,2,3-benzothiadiazole;2,1,3-benzothiadiazole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,4-benzoxazine;imidazo[1,2-a]pyridine;isoquinoline;5-methyl-3H-indole;tridecakis(2-methylpropane);quinoline;1,2,3,4-tetrahydroquinoline
• PubChem CID: 159049293
• Molecular Formula: C161H225N17O5S3
• Molecular Weight: 2574.89 g/mol
• Exact Mass: 2572.70
• IUPAC Name: 3aH-benzotriazole;1,3-benzodioxole;1,2,3-benzothiadiazole;2,1,3-benzothiadiazole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,4-benzoxazine;imidazo[1,2-a]pyridine;isoquinoline;5-methyl-3H-indole;tridecakis(2-methylpropane);quinoline;1,2,3,4-tetrahydroquinoline
• SMILES: C1=CC2=NN=NC2C=C1.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.Cc1ccc2c(c1)CC=N2.c1ccc2c(c1)CCCN2.c1ccc2c(c1)NCCO2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2cnccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2ncccc2c1.c1ccc2nsnc2c1.c1ccc2scnc2c1.c1ccc2snnc2c1.c1ccn2ccnc2c1
• InChI: InChI=1S/C9H9N.C9H11N.4C9H7N.C8H9NO.C8H8O2.C7H6N2.C7H5NS.C7H6O2.C6H5N3.2C6H4N2S.13C4H10/c1-7-2-3-9-8(6-7)4-5-10-9;3*1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-9-7-10-6-5-8(9)3-1;2*1-2-4-8-7(3-1)9-5-6-10-8;1-2-5-9-6-4-8-7(9)3-1;2*1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5(3-1)7-9-8-6;1-2-4-6-5(3-1)7-8-9-6;1-2-4-6-5(3-1)7-9-8-6;13*1-4(2)3/h2-3,5-6H,4H2,1H3;1-2,4,6,10H,3,5,7H2;4*1-7H;1-4,9H,5-6H2;1-4H,5-6H2;1-6H;1-5H;1-4H,5H2;1-5H;2*1-4H;13*4H,1-3H3
• InChIKey: JXBFTKYXJXTMFT-UHFFFAOYSA-N
• XLogP: 47.53
• TPSA: 252.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 25
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2574.89
LogP ≤ 5	47.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 3aH-benzotriazole;1,3-benzodioxole;1,2,3-benzothiadiazole;2,1,3-benzothiadiazole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,4-benzoxazine;imidazo[1,2-a]pyridine;isoquinoline;5-methyl-3H-indole;tridecakis(2-methylpropane);quinoline;1,2,3,4-tetrahydroquinoline?

The IUPAC name of 3aH-benzotriazole;1,3-benzodioxole;1,2,3-benzothiadiazole;2,1,3-benzothiadiazole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,4-benzoxazine;imidazo[1,2-a]pyridine;isoquinoline;5-methyl-3H-indole;tridecakis(2-methylpropane);quinoline;1,2,3,4-tetrahydroquinoline (CID 159049293) is 3aH-benzotriazole;1,3-benzodioxole;1,2,3-benzothiadiazole;2,1,3-benzothiadiazole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,4-benzoxazine;imidazo[1,2-a]pyridine;isoquinoline;5-methyl-3H-indole;tridecakis(2-methylpropane);quinoline;1,2,3,4-tetrahydroquinoline.

What is the SMILES notation for 3aH-benzotriazole;1,3-benzodioxole;1,2,3-benzothiadiazole;2,1,3-benzothiadiazole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,4-benzoxazine;imidazo[1,2-a]pyridine;isoquinoline;5-methyl-3H-indole;tridecakis(2-methylpropane);quinoline;1,2,3,4-tetrahydroquinoline?

The canonical SMILES for 3aH-benzotriazole;1,3-benzodioxole;1,2,3-benzothiadiazole;2,1,3-benzothiadiazole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,4-benzoxazine;imidazo[1,2-a]pyridine;isoquinoline;5-methyl-3H-indole;tridecakis(2-methylpropane);quinoline;1,2,3,4-tetrahydroquinoline is C1=CC2=NN=NC2C=C1.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.Cc1ccc2c(c1)CC=N2.c1ccc2c(c1)CCCN2.c1ccc2c(c1)NCCO2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2cnccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2ncccc2c1.c1ccc2nsnc2c1.c1ccc2scnc2c1.c1ccc2snnc2c1.c1ccn2ccnc2c1.

What is the InChIKey of 3aH-benzotriazole;1,3-benzodioxole;1,2,3-benzothiadiazole;2,1,3-benzothiadiazole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,4-benzoxazine;imidazo[1,2-a]pyridine;isoquinoline;5-methyl-3H-indole;tridecakis(2-methylpropane);quinoline;1,2,3,4-tetrahydroquinoline?

The InChIKey is JXBFTKYXJXTMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N.C9H11N.4C9H7N.C8H9NO.C8H8O2.C7H6N2.C7H5NS.C7H6O2.C6H5N3.2C6H4N2S.13C4H10/c1-7-2-3-9-8(6-7)4-5-10-9;3*1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-9-7-10-6-5-8(9)3-1;2*1-2-4-8-7(3-1)9-5-6-10-8;1-2-5-9-6-4-8-7(9)3-1;2*1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5(3-1)7-9-8-6;1-2-4-6-5(3-1)7-8-9-6;1-2-4-6-5(3-1)7-9-8-6;13*1-4(2)3/h2-3,5-6H,4H2,1H3;1-2,4,6,10H,3,5,7H2;4*1-7H;1-4,9H,5-6H2;1-4H,5-6H2;1-6H;1-5H;1-4H,5H2;1-5H;2*1-4H;13*4H,1-3H3.

What are the key properties of 3aH-benzotriazole;1,3-benzodioxole;1,2,3-benzothiadiazole;2,1,3-benzothiadiazole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,4-benzoxazine;imidazo[1,2-a]pyridine;isoquinoline;5-methyl-3H-indole;tridecakis(2-methylpropane);quinoline;1,2,3,4-tetrahydroquinoline?

3aH-benzotriazole;1,3-benzodioxole;1,2,3-benzothiadiazole;2,1,3-benzothiadiazole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,4-benzoxazine;imidazo[1,2-a]pyridine;isoquinoline;5-methyl-3H-indole;tridecakis(2-methylpropane);quinoline;1,2,3,4-tetrahydroquinoline has a molecular weight of 2574.89 g/mol, XLogP of 47.53, 0 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3aH-benzotriazole;1,3-benzodioxole;1,2,3-benzothiadiazole;2,1,3-benzothiadiazole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,4-benzoxazine;imidazo[1,2-a]pyridine;isoquinoline;5-methyl-3H-indole;tridecakis(2-methylpropane);quinoline;1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 159049293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).