ethane;furan;pentakis(2-methylpropane);3-methyl-5-propan-2-yl-1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;3-propan-2-yl-2,4-diaza-1-azoniacyclopenta-1,3,5-triene;4-propan-2-yl-2H-triazole;1,2-thiazole;1,3-thiazole

C66H135N12O4S2+ — CID 159640608

About ethane;furan;pentakis(2-methylpropane);3-methyl-5-propan-2-yl-1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;3-propan-2-yl-2,4-diaza-1-azoniacyclopenta-1,3,5-triene;4-propan-2-yl-2H-triazole;1,2-thiazole;1,3-thiazole

ethane;furan;pentakis(2-methylpropane);3-methyl-5-propan-2-yl-1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;3-propan-2-yl-2,4-diaza-1-azoniacyclopenta-1,3,5-triene;4-propan-2-yl-2H-triazole;1,2-thiazole;1,3-thiazole (PubChem CID 159640608) has the molecular formula C66H135N12O4S2+ and a molecular weight of 1225.02 g/mol. Its IUPAC name is ethane;furan;pentakis(2-methylpropane);3-methyl-5-propan-2-yl-1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;3-propan-2-yl-2,4-diaza-1-azoniacyclopenta-1,3,5-triene;4-propan-2-yl-2H-triazole;1,2-thiazole;1,3-thiazole.

Molecular Properties

• Compound Name: ethane;furan;pentakis(2-methylpropane);3-methyl-5-propan-2-yl-1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;3-propan-2-yl-2,4-diaza-1-azoniacyclopenta-1,3,5-triene;4-propan-2-yl-2H-triazole;1,2-thiazole;1,3-thiazole
• PubChem CID: 159640608
• Molecular Formula: C66H135N12O4S2+
• Molecular Weight: 1225.02 g/mol
• Exact Mass: 1224.02
• IUPAC Name: ethane;furan;pentakis(2-methylpropane);3-methyl-5-propan-2-yl-1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;3-propan-2-yl-2,4-diaza-1-azoniacyclopenta-1,3,5-triene;4-propan-2-yl-2H-triazole;1,2-thiazole;1,3-thiazole
• SMILES: CC.CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C1=NC=[N+]=N1.CC(C)c1cn[nH]n1.Cc1noc(C(C)C)n1.c1ccoc1.c1cnoc1.c1cnsc1.c1cocn1.c1cscn1
• InChI: InChI=1S/C6H10N2O.C5H8N3.C5H9N3.C4H4O.5C4H10.2C3H3NO.2C3H3NS.7C2H6/c1-4(2)6-7-5(3)8-9-6;1-4(2)5-6-3-7-8-5;1-4(2)5-3-6-8-7-5;1-2-4-5-3-1;5*1-4(2)3;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;7*1-2/h4H,1-3H3;3-4H,1-2H3;3-4H,1-2H3,(H,6,7,8);1-4H;5*4H,1-3H3;4*1-3H;7*1-2H3/q;+1
• InChIKey: TVIZQGRSIWBBGK-UHFFFAOYSA-N
• XLogP: 23.58
• TPSA: 210.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 3
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1225.02
LogP ≤ 5	23.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;furan;pentakis(2-methylpropane);3-methyl-5-propan-2-yl-1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;3-propan-2-yl-2,4-diaza-1-azoniacyclopenta-1,3,5-triene;4-propan-2-yl-2H-triazole;1,2-thiazole;1,3-thiazole?

The IUPAC name of ethane;furan;pentakis(2-methylpropane);3-methyl-5-propan-2-yl-1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;3-propan-2-yl-2,4-diaza-1-azoniacyclopenta-1,3,5-triene;4-propan-2-yl-2H-triazole;1,2-thiazole;1,3-thiazole (CID 159640608) is ethane;furan;pentakis(2-methylpropane);3-methyl-5-propan-2-yl-1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;3-propan-2-yl-2,4-diaza-1-azoniacyclopenta-1,3,5-triene;4-propan-2-yl-2H-triazole;1,2-thiazole;1,3-thiazole.

What is the SMILES notation for ethane;furan;pentakis(2-methylpropane);3-methyl-5-propan-2-yl-1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;3-propan-2-yl-2,4-diaza-1-azoniacyclopenta-1,3,5-triene;4-propan-2-yl-2H-triazole;1,2-thiazole;1,3-thiazole?

The canonical SMILES for ethane;furan;pentakis(2-methylpropane);3-methyl-5-propan-2-yl-1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;3-propan-2-yl-2,4-diaza-1-azoniacyclopenta-1,3,5-triene;4-propan-2-yl-2H-triazole;1,2-thiazole;1,3-thiazole is CC.CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C1=NC=[N+]=N1.CC(C)c1cn[nH]n1.Cc1noc(C(C)C)n1.c1ccoc1.c1cnoc1.c1cnsc1.c1cocn1.c1cscn1.

What is the InChIKey of ethane;furan;pentakis(2-methylpropane);3-methyl-5-propan-2-yl-1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;3-propan-2-yl-2,4-diaza-1-azoniacyclopenta-1,3,5-triene;4-propan-2-yl-2H-triazole;1,2-thiazole;1,3-thiazole?

The InChIKey is TVIZQGRSIWBBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O.C5H8N3.C5H9N3.C4H4O.5C4H10.2C3H3NO.2C3H3NS.7C2H6/c1-4(2)6-7-5(3)8-9-6;1-4(2)5-6-3-7-8-5;1-4(2)5-3-6-8-7-5;1-2-4-5-3-1;5*1-4(2)3;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;7*1-2/h4H,1-3H3;3-4H,1-2H3;3-4H,1-2H3,(H,6,7,8);1-4H;5*4H,1-3H3;4*1-3H;7*1-2H3/q;+1;;;;;;;;;;;;;;;;;;.

What are the key properties of ethane;furan;pentakis(2-methylpropane);3-methyl-5-propan-2-yl-1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;3-propan-2-yl-2,4-diaza-1-azoniacyclopenta-1,3,5-triene;4-propan-2-yl-2H-triazole;1,2-thiazole;1,3-thiazole?

ethane;furan;pentakis(2-methylpropane);3-methyl-5-propan-2-yl-1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;3-propan-2-yl-2,4-diaza-1-azoniacyclopenta-1,3,5-triene;4-propan-2-yl-2H-triazole;1,2-thiazole;1,3-thiazole has a molecular weight of 1225.02 g/mol, XLogP of 23.58, 3 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;furan;pentakis(2-methylpropane);3-methyl-5-propan-2-yl-1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;3-propan-2-yl-2,4-diaza-1-azoniacyclopenta-1,3,5-triene;4-propan-2-yl-2H-triazole;1,2-thiazole;1,3-thiazole is sourced from PubChem (CID 159640608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).