ethane;furan;hexakis(2-methylpropane);2-methyl-5-propan-2-yl-1,3,4-oxadiazole;3-methyl-5-propan-2-yl-1,2,4-oxadiazole;3-methyl-5-propan-2-yl-1,2,4-thiadiazole;1,2-oxazole;1,3-oxazole;1,2-thiazole;1,3-thiazole;1H-1,2,4-triazole

C72H145N13O5S3 — CID 159884858

About ethane;furan;hexakis(2-methylpropane);2-methyl-5-propan-2-yl-1,3,4-oxadiazole;3-methyl-5-propan-2-yl-1,2,4-oxadiazole;3-methyl-5-propan-2-yl-1,2,4-thiadiazole;1,2-oxazole;1,3-oxazole;1,2-thiazole;1,3-thiazole;1H-1,2,4-triazole

ethane;furan;hexakis(2-methylpropane);2-methyl-5-propan-2-yl-1,3,4-oxadiazole;3-methyl-5-propan-2-yl-1,2,4-oxadiazole;3-methyl-5-propan-2-yl-1,2,4-thiadiazole;1,2-oxazole;1,3-oxazole;1,2-thiazole;1,3-thiazole;1H-1,2,4-triazole (PubChem CID 159884858) has the molecular formula C72H145N13O5S3 and a molecular weight of 1369.24 g/mol. Its IUPAC name is ethane;furan;hexakis(2-methylpropane);2-methyl-5-propan-2-yl-1,3,4-oxadiazole;3-methyl-5-propan-2-yl-1,2,4-oxadiazole;3-methyl-5-propan-2-yl-1,2,4-thiadiazole;1,2-oxazole;1,3-oxazole;1,2-thiazole;1,3-thiazole;1H-1,2,4-triazole.

Molecular Properties

• Compound Name: ethane;furan;hexakis(2-methylpropane);2-methyl-5-propan-2-yl-1,3,4-oxadiazole;3-methyl-5-propan-2-yl-1,2,4-oxadiazole;3-methyl-5-propan-2-yl-1,2,4-thiadiazole;1,2-oxazole;1,3-oxazole;1,2-thiazole;1,3-thiazole;1H-1,2,4-triazole
• PubChem CID: 159884858
• Molecular Formula: C72H145N13O5S3
• Molecular Weight: 1369.24 g/mol
• Exact Mass: 1368.07
• IUPAC Name: ethane;furan;hexakis(2-methylpropane);2-methyl-5-propan-2-yl-1,3,4-oxadiazole;3-methyl-5-propan-2-yl-1,2,4-oxadiazole;3-methyl-5-propan-2-yl-1,2,4-thiadiazole;1,2-oxazole;1,3-oxazole;1,2-thiazole;1,3-thiazole;1H-1,2,4-triazole
• SMILES: CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.Cc1nnc(C(C)C)o1.Cc1noc(C(C)C)n1.Cc1nsc(C(C)C)n1.c1ccoc1.c1cnoc1.c1cnsc1.c1cocn1.c1cscn1.c1nc[nH]n1
• InChI: InChI=1S/2C6H10N2O.C6H10N2S.C4H4O.6C4H10.2C3H3NO.2C3H3NS.C2H3N3.6C2H6/c1-4(2)6-8-7-5(3)9-6;2*1-4(2)6-7-5(3)8-9-6;1-2-4-5-3-1;6*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;1-3-2-5-4-1;6*1-2/h3*4H,1-3H3;1-4H;6*4H,1-3H3;4*1-3H;1-2H,(H,3,4,5);6*1-2H3
• InChIKey: NTZREPPTEDEUEP-UHFFFAOYSA-N
• XLogP: 25.82
• TPSA: 236.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 3
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1369.24
LogP ≤ 5	25.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

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

The IUPAC name of ethane;furan;hexakis(2-methylpropane);2-methyl-5-propan-2-yl-1,3,4-oxadiazole;3-methyl-5-propan-2-yl-1,2,4-oxadiazole;3-methyl-5-propan-2-yl-1,2,4-thiadiazole;1,2-oxazole;1,3-oxazole;1,2-thiazole;1,3-thiazole;1H-1,2,4-triazole (CID 159884858) is ethane;furan;hexakis(2-methylpropane);2-methyl-5-propan-2-yl-1,3,4-oxadiazole;3-methyl-5-propan-2-yl-1,2,4-oxadiazole;3-methyl-5-propan-2-yl-1,2,4-thiadiazole;1,2-oxazole;1,3-oxazole;1,2-thiazole;1,3-thiazole;1H-1,2,4-triazole.

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

The canonical SMILES for ethane;furan;hexakis(2-methylpropane);2-methyl-5-propan-2-yl-1,3,4-oxadiazole;3-methyl-5-propan-2-yl-1,2,4-oxadiazole;3-methyl-5-propan-2-yl-1,2,4-thiadiazole;1,2-oxazole;1,3-oxazole;1,2-thiazole;1,3-thiazole;1H-1,2,4-triazole is CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.Cc1nnc(C(C)C)o1.Cc1noc(C(C)C)n1.Cc1nsc(C(C)C)n1.c1ccoc1.c1cnoc1.c1cnsc1.c1cocn1.c1cscn1.c1nc[nH]n1.

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

The InChIKey is NTZREPPTEDEUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H10N2O.C6H10N2S.C4H4O.6C4H10.2C3H3NO.2C3H3NS.C2H3N3.6C2H6/c1-4(2)6-8-7-5(3)9-6;2*1-4(2)6-7-5(3)8-9-6;1-2-4-5-3-1;6*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;1-3-2-5-4-1;6*1-2/h3*4H,1-3H3;1-4H;6*4H,1-3H3;4*1-3H;1-2H,(H,3,4,5);6*1-2H3.

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

ethane;furan;hexakis(2-methylpropane);2-methyl-5-propan-2-yl-1,3,4-oxadiazole;3-methyl-5-propan-2-yl-1,2,4-oxadiazole;3-methyl-5-propan-2-yl-1,2,4-thiadiazole;1,2-oxazole;1,3-oxazole;1,2-thiazole;1,3-thiazole;1H-1,2,4-triazole has a molecular weight of 1369.24 g/mol, XLogP of 25.82, 3 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;furan;hexakis(2-methylpropane);2-methyl-5-propan-2-yl-1,3,4-oxadiazole;3-methyl-5-propan-2-yl-1,2,4-oxadiazole;3-methyl-5-propan-2-yl-1,2,4-thiadiazole;1,2-oxazole;1,3-oxazole;1,2-thiazole;1,3-thiazole;1H-1,2,4-triazole is sourced from PubChem (CID 159884858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).