ethane;2-propan-2-ylcyclopenta-1,3-diene;1-propan-2-ylpyrrole;2-propan-2-yl-1H-pyrrole;3-propan-2-yl-1,2,4,5-tetrazine;2-propan-2-ylthiophene;2-propan-2-yl-1,3,5-triazine;3-propan-2-yl-1,2,4-triazine;5-propan-2-yl-1,2,4-triazine;6-propan-2-yl-1,2,4-triazine

C76H142N18S — CID 159099458

About ethane;2-propan-2-ylcyclopenta-1,3-diene;1-propan-2-ylpyrrole;2-propan-2-yl-1H-pyrrole;3-propan-2-yl-1,2,4,5-tetrazine;2-propan-2-ylthiophene;2-propan-2-yl-1,3,5-triazine;3-propan-2-yl-1,2,4-triazine;5-propan-2-yl-1,2,4-triazine;6-propan-2-yl-1,2,4-triazine

ethane;2-propan-2-ylcyclopenta-1,3-diene;1-propan-2-ylpyrrole;2-propan-2-yl-1H-pyrrole;3-propan-2-yl-1,2,4,5-tetrazine;2-propan-2-ylthiophene;2-propan-2-yl-1,3,5-triazine;3-propan-2-yl-1,2,4-triazine;5-propan-2-yl-1,2,4-triazine;6-propan-2-yl-1,2,4-triazine (PubChem CID 159099458) has the molecular formula C76H142N18S and a molecular weight of 1340.16 g/mol. Its IUPAC name is ethane;2-propan-2-ylcyclopenta-1,3-diene;1-propan-2-ylpyrrole;2-propan-2-yl-1H-pyrrole;3-propan-2-yl-1,2,4,5-tetrazine;2-propan-2-ylthiophene;2-propan-2-yl-1,3,5-triazine;3-propan-2-yl-1,2,4-triazine;5-propan-2-yl-1,2,4-triazine;6-propan-2-yl-1,2,4-triazine.

Molecular Properties

• Compound Name: ethane;2-propan-2-ylcyclopenta-1,3-diene;1-propan-2-ylpyrrole;2-propan-2-yl-1H-pyrrole;3-propan-2-yl-1,2,4,5-tetrazine;2-propan-2-ylthiophene;2-propan-2-yl-1,3,5-triazine;3-propan-2-yl-1,2,4-triazine;5-propan-2-yl-1,2,4-triazine;6-propan-2-yl-1,2,4-triazine
• PubChem CID: 159099458
• Molecular Formula: C76H142N18S
• Molecular Weight: 1340.16 g/mol
• Exact Mass: 1339.14
• IUPAC Name: ethane;2-propan-2-ylcyclopenta-1,3-diene;1-propan-2-ylpyrrole;2-propan-2-yl-1H-pyrrole;3-propan-2-yl-1,2,4,5-tetrazine;2-propan-2-ylthiophene;2-propan-2-yl-1,3,5-triazine;3-propan-2-yl-1,2,4-triazine;5-propan-2-yl-1,2,4-triazine;6-propan-2-yl-1,2,4-triazine
• SMILES: CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C1=CCC=C1.CC(C)c1ccc[nH]1.CC(C)c1cccs1.CC(C)c1cncnn1.CC(C)c1cnncn1.CC(C)c1nccnn1.CC(C)c1ncncn1.CC(C)c1nncnn1.CC(C)n1cccc1
• InChI: InChI=1S/C8H12.2C7H11N.C7H10S.4C6H9N3.C5H8N4.9C2H6/c2*1-7(2)8-5-3-4-6-8;2*1-6(2)7-4-3-5-8-7;1-5(2)6-8-3-7-4-9-6;1-5(2)6-3-8-9-4-7-6;1-5(2)6-3-7-4-8-9-6;1-5(2)6-7-3-4-8-9-6;1-4(2)5-8-6-3-7-9-5;9*1-2/h3,5-7H,4H2,1-2H3;3-7H,1-2H3;3-6,8H,1-2H3;3-6H,1-2H3;4*3-5H,1-2H3;3-4H,1-2H3;9*1-2H3
• InChIKey: KDCBWYKVLCHPRA-UHFFFAOYSA-N
• XLogP: 23.21
• TPSA: 226.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1340.16
LogP ≤ 5	23.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of ethane;2-propan-2-ylcyclopenta-1,3-diene;1-propan-2-ylpyrrole;2-propan-2-yl-1H-pyrrole;3-propan-2-yl-1,2,4,5-tetrazine;2-propan-2-ylthiophene;2-propan-2-yl-1,3,5-triazine;3-propan-2-yl-1,2,4-triazine;5-propan-2-yl-1,2,4-triazine;6-propan-2-yl-1,2,4-triazine?

The IUPAC name of ethane;2-propan-2-ylcyclopenta-1,3-diene;1-propan-2-ylpyrrole;2-propan-2-yl-1H-pyrrole;3-propan-2-yl-1,2,4,5-tetrazine;2-propan-2-ylthiophene;2-propan-2-yl-1,3,5-triazine;3-propan-2-yl-1,2,4-triazine;5-propan-2-yl-1,2,4-triazine;6-propan-2-yl-1,2,4-triazine (CID 159099458) is ethane;2-propan-2-ylcyclopenta-1,3-diene;1-propan-2-ylpyrrole;2-propan-2-yl-1H-pyrrole;3-propan-2-yl-1,2,4,5-tetrazine;2-propan-2-ylthiophene;2-propan-2-yl-1,3,5-triazine;3-propan-2-yl-1,2,4-triazine;5-propan-2-yl-1,2,4-triazine;6-propan-2-yl-1,2,4-triazine.

What is the SMILES notation for ethane;2-propan-2-ylcyclopenta-1,3-diene;1-propan-2-ylpyrrole;2-propan-2-yl-1H-pyrrole;3-propan-2-yl-1,2,4,5-tetrazine;2-propan-2-ylthiophene;2-propan-2-yl-1,3,5-triazine;3-propan-2-yl-1,2,4-triazine;5-propan-2-yl-1,2,4-triazine;6-propan-2-yl-1,2,4-triazine?

The canonical SMILES for ethane;2-propan-2-ylcyclopenta-1,3-diene;1-propan-2-ylpyrrole;2-propan-2-yl-1H-pyrrole;3-propan-2-yl-1,2,4,5-tetrazine;2-propan-2-ylthiophene;2-propan-2-yl-1,3,5-triazine;3-propan-2-yl-1,2,4-triazine;5-propan-2-yl-1,2,4-triazine;6-propan-2-yl-1,2,4-triazine is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C1=CCC=C1.CC(C)c1ccc[nH]1.CC(C)c1cccs1.CC(C)c1cncnn1.CC(C)c1cnncn1.CC(C)c1nccnn1.CC(C)c1ncncn1.CC(C)c1nncnn1.CC(C)n1cccc1.

What is the InChIKey of ethane;2-propan-2-ylcyclopenta-1,3-diene;1-propan-2-ylpyrrole;2-propan-2-yl-1H-pyrrole;3-propan-2-yl-1,2,4,5-tetrazine;2-propan-2-ylthiophene;2-propan-2-yl-1,3,5-triazine;3-propan-2-yl-1,2,4-triazine;5-propan-2-yl-1,2,4-triazine;6-propan-2-yl-1,2,4-triazine?

The InChIKey is KDCBWYKVLCHPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12.2C7H11N.C7H10S.4C6H9N3.C5H8N4.9C2H6/c2*1-7(2)8-5-3-4-6-8;2*1-6(2)7-4-3-5-8-7;1-5(2)6-8-3-7-4-9-6;1-5(2)6-3-8-9-4-7-6;1-5(2)6-3-7-4-8-9-6;1-5(2)6-7-3-4-8-9-6;1-4(2)5-8-6-3-7-9-5;9*1-2/h3,5-7H,4H2,1-2H3;3-7H,1-2H3;3-6,8H,1-2H3;3-6H,1-2H3;4*3-5H,1-2H3;3-4H,1-2H3;9*1-2H3.

What are the key properties of ethane;2-propan-2-ylcyclopenta-1,3-diene;1-propan-2-ylpyrrole;2-propan-2-yl-1H-pyrrole;3-propan-2-yl-1,2,4,5-tetrazine;2-propan-2-ylthiophene;2-propan-2-yl-1,3,5-triazine;3-propan-2-yl-1,2,4-triazine;5-propan-2-yl-1,2,4-triazine;6-propan-2-yl-1,2,4-triazine?

ethane;2-propan-2-ylcyclopenta-1,3-diene;1-propan-2-ylpyrrole;2-propan-2-yl-1H-pyrrole;3-propan-2-yl-1,2,4,5-tetrazine;2-propan-2-ylthiophene;2-propan-2-yl-1,3,5-triazine;3-propan-2-yl-1,2,4-triazine;5-propan-2-yl-1,2,4-triazine;6-propan-2-yl-1,2,4-triazine has a molecular weight of 1340.16 g/mol, XLogP of 23.21, 9 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-propan-2-ylcyclopenta-1,3-diene;1-propan-2-ylpyrrole;2-propan-2-yl-1H-pyrrole;3-propan-2-yl-1,2,4,5-tetrazine;2-propan-2-ylthiophene;2-propan-2-yl-1,3,5-triazine;3-propan-2-yl-1,2,4-triazine;5-propan-2-yl-1,2,4-triazine;6-propan-2-yl-1,2,4-triazine is sourced from PubChem (CID 159099458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).