1-benzofuran;1,2,3-benzothiadiazole;1-benzothiophene;1,2,3-benzoxadiazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;ethane;2-methyl-1,3-benzothiazole;3-methyl-1,2-benzothiazole;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;tridecakis(2-methylpropane);1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole;1-propan-2-yltetrazole;quinoline

C175H303N19O5S5 — CID 162034911

About 1-benzofuran;1,2,3-benzothiadiazole;1-benzothiophene;1,2,3-benzoxadiazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;ethane;2-methyl-1,3-benzothiazole;3-methyl-1,2-benzothiazole;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;tridecakis(2-methylpropane);1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole;1-propan-2-yltetrazole;quinoline

1-benzofuran;1,2,3-benzothiadiazole;1-benzothiophene;1,2,3-benzoxadiazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;ethane;2-methyl-1,3-benzothiazole;3-methyl-1,2-benzothiazole;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;tridecakis(2-methylpropane);1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole;1-propan-2-yltetrazole;quinoline (PubChem CID 162034911) has the molecular formula C175H303N19O5S5 and a molecular weight of 2913.81 g/mol. Its IUPAC name is 1-benzofuran;1,2,3-benzothiadiazole;1-benzothiophene;1,2,3-benzoxadiazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;ethane;2-methyl-1,3-benzothiazole;3-methyl-1,2-benzothiazole;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;tridecakis(2-methylpropane);1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole;1-propan-2-yltetrazole;quinoline.

Molecular Properties

• Compound Name: 1-benzofuran;1,2,3-benzothiadiazole;1-benzothiophene;1,2,3-benzoxadiazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;ethane;2-methyl-1,3-benzothiazole;3-methyl-1,2-benzothiazole;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;tridecakis(2-methylpropane);1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole;1-propan-2-yltetrazole;quinoline
• PubChem CID: 162034911
• Molecular Formula: C175H303N19O5S5
• Molecular Weight: 2913.81 g/mol
• Exact Mass: 2911.26
• IUPAC Name: 1-benzofuran;1,2,3-benzothiadiazole;1-benzothiophene;1,2,3-benzoxadiazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;ethane;2-methyl-1,3-benzothiazole;3-methyl-1,2-benzothiazole;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;tridecakis(2-methylpropane);1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole;1-propan-2-yltetrazole;quinoline
• SMILES: CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.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.CC(C)n1cnnn1.Cc1nc2ccccc2o1.Cc1nc2ccccc2s1.Cc1noc2ccccc12.Cc1nsc2ccccc12.Cn1cncn1.Cn1cnnc1.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCS2.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2onnc2c1.c1ccc2sccc2c1.c1ccc2snnc2c1
• InChI: InChI=1S/C9H7N.2C8H7NO.2C8H7NS.C8H8O.C8H6O.C8H8S.C8H6S.C6H4N2O.C6H4N2S.C4H8N4.13C4H10.2C3H5N3.14C2H6/c1-2-6-9-8(4-1)5-3-7-10-9;1-6-9-7-4-2-3-5-8(7)10-6;1-6-7-4-2-3-5-8(7)10-9-6;1-6-9-7-4-2-3-5-8(7)10-6;1-6-7-4-2-3-5-8(7)10-9-6;4*1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-6-5(3-1)7-8-9-6;1-4(2)8-3-5-6-7-8;13*1-4(2)3;1-6-2-4-5-3-6;1-6-3-4-2-5-6;14*1-2/h1-7H;4*2-5H,1H3;1-4H,5-6H2;1-6H;1-4H,5-6H2;1-6H;2*1-4H;3-4H,1-2H3;13*4H,1-3H3;2*2-3H,1H3;14*1-2H3
• InChIKey: YWNFHPQBVBNYPE-UHFFFAOYSA-N
• XLogP: 59.78
• TPSA: 282.82 Ų
• H-Bond Acceptors: 29
• Rotatable Bonds: 1
• Heavy Atoms: 204
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2913.81
LogP ≤ 5	59.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran;1,2,3-benzothiadiazole;1-benzothiophene;1,2,3-benzoxadiazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;ethane;2-methyl-1,3-benzothiazole;3-methyl-1,2-benzothiazole;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;tridecakis(2-methylpropane);1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole;1-propan-2-yltetrazole;quinoline?

The IUPAC name of 1-benzofuran;1,2,3-benzothiadiazole;1-benzothiophene;1,2,3-benzoxadiazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;ethane;2-methyl-1,3-benzothiazole;3-methyl-1,2-benzothiazole;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;tridecakis(2-methylpropane);1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole;1-propan-2-yltetrazole;quinoline (CID 162034911) is 1-benzofuran;1,2,3-benzothiadiazole;1-benzothiophene;1,2,3-benzoxadiazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;ethane;2-methyl-1,3-benzothiazole;3-methyl-1,2-benzothiazole;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;tridecakis(2-methylpropane);1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole;1-propan-2-yltetrazole;quinoline.

What is the SMILES notation for 1-benzofuran;1,2,3-benzothiadiazole;1-benzothiophene;1,2,3-benzoxadiazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;ethane;2-methyl-1,3-benzothiazole;3-methyl-1,2-benzothiazole;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;tridecakis(2-methylpropane);1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole;1-propan-2-yltetrazole;quinoline?

The canonical SMILES for 1-benzofuran;1,2,3-benzothiadiazole;1-benzothiophene;1,2,3-benzoxadiazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;ethane;2-methyl-1,3-benzothiazole;3-methyl-1,2-benzothiazole;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;tridecakis(2-methylpropane);1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole;1-propan-2-yltetrazole;quinoline is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.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.CC(C)n1cnnn1.Cc1nc2ccccc2o1.Cc1nc2ccccc2s1.Cc1noc2ccccc12.Cc1nsc2ccccc12.Cn1cncn1.Cn1cnnc1.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCS2.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2onnc2c1.c1ccc2sccc2c1.c1ccc2snnc2c1.

What is the InChIKey of 1-benzofuran;1,2,3-benzothiadiazole;1-benzothiophene;1,2,3-benzoxadiazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;ethane;2-methyl-1,3-benzothiazole;3-methyl-1,2-benzothiazole;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;tridecakis(2-methylpropane);1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole;1-propan-2-yltetrazole;quinoline?

The InChIKey is YWNFHPQBVBNYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N.2C8H7NO.2C8H7NS.C8H8O.C8H6O.C8H8S.C8H6S.C6H4N2O.C6H4N2S.C4H8N4.13C4H10.2C3H5N3.14C2H6/c1-2-6-9-8(4-1)5-3-7-10-9;1-6-9-7-4-2-3-5-8(7)10-6;1-6-7-4-2-3-5-8(7)10-9-6;1-6-9-7-4-2-3-5-8(7)10-6;1-6-7-4-2-3-5-8(7)10-9-6;4*1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-6-5(3-1)7-8-9-6;1-4(2)8-3-5-6-7-8;13*1-4(2)3;1-6-2-4-5-3-6;1-6-3-4-2-5-6;14*1-2/h1-7H;4*2-5H,1H3;1-4H,5-6H2;1-6H;1-4H,5-6H2;1-6H;2*1-4H;3-4H,1-2H3;13*4H,1-3H3;2*2-3H,1H3;14*1-2H3.

What are the key properties of 1-benzofuran;1,2,3-benzothiadiazole;1-benzothiophene;1,2,3-benzoxadiazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;ethane;2-methyl-1,3-benzothiazole;3-methyl-1,2-benzothiazole;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;tridecakis(2-methylpropane);1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole;1-propan-2-yltetrazole;quinoline?

1-benzofuran;1,2,3-benzothiadiazole;1-benzothiophene;1,2,3-benzoxadiazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;ethane;2-methyl-1,3-benzothiazole;3-methyl-1,2-benzothiazole;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;tridecakis(2-methylpropane);1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole;1-propan-2-yltetrazole;quinoline has a molecular weight of 2913.81 g/mol, XLogP of 59.78, 1 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzofuran;1,2,3-benzothiadiazole;1-benzothiophene;1,2,3-benzoxadiazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;ethane;2-methyl-1,3-benzothiazole;3-methyl-1,2-benzothiazole;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;tridecakis(2-methylpropane);1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole;1-propan-2-yltetrazole;quinoline is sourced from PubChem (CID 162034911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).