ethane;1,2,4-oxadiazole;1,3,4-oxadiazole;pyridine;2H-tetrazole;1,2,4-thiadiazole;1,3,4-thiadiazole;bis(1H-1,2,4-triazole);bis(2H-triazole)

C62H147N25O2S2 — CID 158619686

About ethane;1,2,4-oxadiazole;1,3,4-oxadiazole;pyridine;2H-tetrazole;1,2,4-thiadiazole;1,3,4-thiadiazole;bis(1H-1,2,4-triazole);bis(2H-triazole)

ethane;1,2,4-oxadiazole;1,3,4-oxadiazole;pyridine;2H-tetrazole;1,2,4-thiadiazole;1,3,4-thiadiazole;bis(1H-1,2,4-triazole);bis(2H-triazole) (PubChem CID 158619686) has the molecular formula C62H147N25O2S2 and a molecular weight of 1339.16 g/mol. Its IUPAC name is ethane;1,2,4-oxadiazole;1,3,4-oxadiazole;pyridine;2H-tetrazole;1,2,4-thiadiazole;1,3,4-thiadiazole;bis(1H-1,2,4-triazole);bis(2H-triazole).

Molecular Properties

• Compound Name: ethane;1,2,4-oxadiazole;1,3,4-oxadiazole;pyridine;2H-tetrazole;1,2,4-thiadiazole;1,3,4-thiadiazole;bis(1H-1,2,4-triazole);bis(2H-triazole)
• PubChem CID: 158619686
• Molecular Formula: C62H147N25O2S2
• Molecular Weight: 1339.16 g/mol
• Exact Mass: 1338.16
• IUPAC Name: ethane;1,2,4-oxadiazole;1,3,4-oxadiazole;pyridine;2H-tetrazole;1,2,4-thiadiazole;1,3,4-thiadiazole;bis(1H-1,2,4-triazole);bis(2H-triazole)
• SMILES: CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccncc1.c1cn[nH]n1.c1cn[nH]n1.c1nc[nH]n1.c1nc[nH]n1.c1ncon1.c1ncsn1.c1nn[nH]n1.c1nnco1.c1nncs1
• InChI: InChI=1S/C5H5N.4C2H3N3.2C2H2N2O.2C2H2N2S.20C2H6.CH2N4/c1-2-4-6-5-3-1;2*1-3-2-5-4-1;2*1-2-4-5-3-1;1-3-4-2-5-1;1-3-2-5-4-1;1-3-4-2-5-1;1-3-2-5-4-1;20*1-2;1-2-4-5-3-1/h1-5H;4*1-2H,(H,3,4,5);4*1-2H;20*1-2H3;1H,(H,2,3,4,5)
• InChIKey: HXVMPTMWNHFQHP-UHFFFAOYSA-N
• XLogP: 21.24
• TPSA: 363.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1339.16
LogP ≤ 5	21.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of ethane;1,2,4-oxadiazole;1,3,4-oxadiazole;pyridine;2H-tetrazole;1,2,4-thiadiazole;1,3,4-thiadiazole;bis(1H-1,2,4-triazole);bis(2H-triazole)?

The IUPAC name of ethane;1,2,4-oxadiazole;1,3,4-oxadiazole;pyridine;2H-tetrazole;1,2,4-thiadiazole;1,3,4-thiadiazole;bis(1H-1,2,4-triazole);bis(2H-triazole) (CID 158619686) is ethane;1,2,4-oxadiazole;1,3,4-oxadiazole;pyridine;2H-tetrazole;1,2,4-thiadiazole;1,3,4-thiadiazole;bis(1H-1,2,4-triazole);bis(2H-triazole).

What is the SMILES notation for ethane;1,2,4-oxadiazole;1,3,4-oxadiazole;pyridine;2H-tetrazole;1,2,4-thiadiazole;1,3,4-thiadiazole;bis(1H-1,2,4-triazole);bis(2H-triazole)?

The canonical SMILES for ethane;1,2,4-oxadiazole;1,3,4-oxadiazole;pyridine;2H-tetrazole;1,2,4-thiadiazole;1,3,4-thiadiazole;bis(1H-1,2,4-triazole);bis(2H-triazole) is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccncc1.c1cn[nH]n1.c1cn[nH]n1.c1nc[nH]n1.c1nc[nH]n1.c1ncon1.c1ncsn1.c1nn[nH]n1.c1nnco1.c1nncs1.

What is the InChIKey of ethane;1,2,4-oxadiazole;1,3,4-oxadiazole;pyridine;2H-tetrazole;1,2,4-thiadiazole;1,3,4-thiadiazole;bis(1H-1,2,4-triazole);bis(2H-triazole)?

The InChIKey is HXVMPTMWNHFQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N.4C2H3N3.2C2H2N2O.2C2H2N2S.20C2H6.CH2N4/c1-2-4-6-5-3-1;2*1-3-2-5-4-1;2*1-2-4-5-3-1;1-3-4-2-5-1;1-3-2-5-4-1;1-3-4-2-5-1;1-3-2-5-4-1;20*1-2;1-2-4-5-3-1/h1-5H;4*1-2H,(H,3,4,5);4*1-2H;20*1-2H3;1H,(H,2,3,4,5).

What are the key properties of ethane;1,2,4-oxadiazole;1,3,4-oxadiazole;pyridine;2H-tetrazole;1,2,4-thiadiazole;1,3,4-thiadiazole;bis(1H-1,2,4-triazole);bis(2H-triazole)?

ethane;1,2,4-oxadiazole;1,3,4-oxadiazole;pyridine;2H-tetrazole;1,2,4-thiadiazole;1,3,4-thiadiazole;bis(1H-1,2,4-triazole);bis(2H-triazole) has a molecular weight of 1339.16 g/mol, XLogP of 21.24, 0 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;1,2,4-oxadiazole;1,3,4-oxadiazole;pyridine;2H-tetrazole;1,2,4-thiadiazole;1,3,4-thiadiazole;bis(1H-1,2,4-triazole);bis(2H-triazole) is sourced from PubChem (CID 158619686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).