5-propan-2-yl-1,3-benzodioxole;2-propan-2-ylfuran;3-propan-2-yl-1H-indole;4-(4-propan-2-ylphenyl)thiadiazole;4-propan-2-ylpyridine;3-propan-2-yl-1H-pyrrole;3-propan-2-ylthiophene;5-propan-2-yl-4H-triazole

C66H88N8O3S2 — CID 159813572

About 5-propan-2-yl-1,3-benzodioxole;2-propan-2-ylfuran;3-propan-2-yl-1H-indole;4-(4-propan-2-ylphenyl)thiadiazole;4-propan-2-ylpyridine;3-propan-2-yl-1H-pyrrole;3-propan-2-ylthiophene;5-propan-2-yl-4H-triazole

5-propan-2-yl-1,3-benzodioxole;2-propan-2-ylfuran;3-propan-2-yl-1H-indole;4-(4-propan-2-ylphenyl)thiadiazole;4-propan-2-ylpyridine;3-propan-2-yl-1H-pyrrole;3-propan-2-ylthiophene;5-propan-2-yl-4H-triazole (PubChem CID 159813572) has the molecular formula C66H88N8O3S2 and a molecular weight of 1105.62 g/mol. Its IUPAC name is 5-propan-2-yl-1,3-benzodioxole;2-propan-2-ylfuran;3-propan-2-yl-1H-indole;4-(4-propan-2-ylphenyl)thiadiazole;4-propan-2-ylpyridine;3-propan-2-yl-1H-pyrrole;3-propan-2-ylthiophene;5-propan-2-yl-4H-triazole.

Molecular Properties

• Compound Name: 5-propan-2-yl-1,3-benzodioxole;2-propan-2-ylfuran;3-propan-2-yl-1H-indole;4-(4-propan-2-ylphenyl)thiadiazole;4-propan-2-ylpyridine;3-propan-2-yl-1H-pyrrole;3-propan-2-ylthiophene;5-propan-2-yl-4H-triazole
• PubChem CID: 159813572
• Molecular Formula: C66H88N8O3S2
• Molecular Weight: 1105.62 g/mol
• Exact Mass: 1104.64
• IUPAC Name: 5-propan-2-yl-1,3-benzodioxole;2-propan-2-ylfuran;3-propan-2-yl-1H-indole;4-(4-propan-2-ylphenyl)thiadiazole;4-propan-2-ylpyridine;3-propan-2-yl-1H-pyrrole;3-propan-2-ylthiophene;5-propan-2-yl-4H-triazole
• SMILES: CC(C)C1=NN=NC1.CC(C)c1c[nH]c2ccccc12.CC(C)c1cc[nH]c1.CC(C)c1ccc(-c2csnn2)cc1.CC(C)c1ccc2c(c1)OCO2.CC(C)c1ccco1.CC(C)c1ccncc1.CC(C)c1ccsc1
• InChI: InChI=1S/C11H12N2S.C11H13N.C10H12O2.C8H11N.C7H11N.C7H10O.C7H10S.C5H9N3/c1-8(2)9-3-5-10(6-4-9)11-7-14-13-12-11;1-8(2)10-7-12-11-6-4-3-5-9(10)11;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-7(2)8-3-5-9-6-4-8;1-6(2)7-3-4-8-5-7;1-6(2)7-4-3-5-8-7;1-6(2)7-3-4-8-5-7;1-4(2)5-3-6-8-7-5/h3-8H,1-2H3;3-8,12H,1-2H3;3-5,7H,6H2,1-2H3;3-7H,1-2H3;3-6,8H,1-2H3;2*3-6H,1-2H3;4H,3H2,1-2H3
• InChIKey: NLIJRFRBNSYYOL-UHFFFAOYSA-N
• XLogP: 20.24
• TPSA: 138.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1105.62
LogP ≤ 5	20.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-1,3-benzodioxole;2-propan-2-ylfuran;3-propan-2-yl-1H-indole;4-(4-propan-2-ylphenyl)thiadiazole;4-propan-2-ylpyridine;3-propan-2-yl-1H-pyrrole;3-propan-2-ylthiophene;5-propan-2-yl-4H-triazole?

The IUPAC name of 5-propan-2-yl-1,3-benzodioxole;2-propan-2-ylfuran;3-propan-2-yl-1H-indole;4-(4-propan-2-ylphenyl)thiadiazole;4-propan-2-ylpyridine;3-propan-2-yl-1H-pyrrole;3-propan-2-ylthiophene;5-propan-2-yl-4H-triazole (CID 159813572) is 5-propan-2-yl-1,3-benzodioxole;2-propan-2-ylfuran;3-propan-2-yl-1H-indole;4-(4-propan-2-ylphenyl)thiadiazole;4-propan-2-ylpyridine;3-propan-2-yl-1H-pyrrole;3-propan-2-ylthiophene;5-propan-2-yl-4H-triazole.

What is the SMILES notation for 5-propan-2-yl-1,3-benzodioxole;2-propan-2-ylfuran;3-propan-2-yl-1H-indole;4-(4-propan-2-ylphenyl)thiadiazole;4-propan-2-ylpyridine;3-propan-2-yl-1H-pyrrole;3-propan-2-ylthiophene;5-propan-2-yl-4H-triazole?

The canonical SMILES for 5-propan-2-yl-1,3-benzodioxole;2-propan-2-ylfuran;3-propan-2-yl-1H-indole;4-(4-propan-2-ylphenyl)thiadiazole;4-propan-2-ylpyridine;3-propan-2-yl-1H-pyrrole;3-propan-2-ylthiophene;5-propan-2-yl-4H-triazole is CC(C)C1=NN=NC1.CC(C)c1c[nH]c2ccccc12.CC(C)c1cc[nH]c1.CC(C)c1ccc(-c2csnn2)cc1.CC(C)c1ccc2c(c1)OCO2.CC(C)c1ccco1.CC(C)c1ccncc1.CC(C)c1ccsc1.

What is the InChIKey of 5-propan-2-yl-1,3-benzodioxole;2-propan-2-ylfuran;3-propan-2-yl-1H-indole;4-(4-propan-2-ylphenyl)thiadiazole;4-propan-2-ylpyridine;3-propan-2-yl-1H-pyrrole;3-propan-2-ylthiophene;5-propan-2-yl-4H-triazole?

The InChIKey is NLIJRFRBNSYYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2S.C11H13N.C10H12O2.C8H11N.C7H11N.C7H10O.C7H10S.C5H9N3/c1-8(2)9-3-5-10(6-4-9)11-7-14-13-12-11;1-8(2)10-7-12-11-6-4-3-5-9(10)11;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-7(2)8-3-5-9-6-4-8;1-6(2)7-3-4-8-5-7;1-6(2)7-4-3-5-8-7;1-6(2)7-3-4-8-5-7;1-4(2)5-3-6-8-7-5/h3-8H,1-2H3;3-8,12H,1-2H3;3-5,7H,6H2,1-2H3;3-7H,1-2H3;3-6,8H,1-2H3;2*3-6H,1-2H3;4H,3H2,1-2H3.

What are the key properties of 5-propan-2-yl-1,3-benzodioxole;2-propan-2-ylfuran;3-propan-2-yl-1H-indole;4-(4-propan-2-ylphenyl)thiadiazole;4-propan-2-ylpyridine;3-propan-2-yl-1H-pyrrole;3-propan-2-ylthiophene;5-propan-2-yl-4H-triazole?

5-propan-2-yl-1,3-benzodioxole;2-propan-2-ylfuran;3-propan-2-yl-1H-indole;4-(4-propan-2-ylphenyl)thiadiazole;4-propan-2-ylpyridine;3-propan-2-yl-1H-pyrrole;3-propan-2-ylthiophene;5-propan-2-yl-4H-triazole has a molecular weight of 1105.62 g/mol, XLogP of 20.24, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-propan-2-yl-1,3-benzodioxole;2-propan-2-ylfuran;3-propan-2-yl-1H-indole;4-(4-propan-2-ylphenyl)thiadiazole;4-propan-2-ylpyridine;3-propan-2-yl-1H-pyrrole;3-propan-2-ylthiophene;5-propan-2-yl-4H-triazole is sourced from PubChem (CID 159813572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).