ethane;2-methylpyrazine;3-methylpyridazine;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;bis(4-methyl-2H-triazole)

C76H133N21 — CID 159357561

About ethane;2-methylpyrazine;3-methylpyridazine;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;bis(4-methyl-2H-triazole)

ethane;2-methylpyrazine;3-methylpyridazine;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;bis(4-methyl-2H-triazole) (PubChem CID 159357561) has the molecular formula C76H133N21 and a molecular weight of 1341.05 g/mol. Its IUPAC name is ethane;2-methylpyrazine;3-methylpyridazine;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;bis(4-methyl-2H-triazole).

Molecular Properties

• Compound Name: ethane;2-methylpyrazine;3-methylpyridazine;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;bis(4-methyl-2H-triazole)
• PubChem CID: 159357561
• Molecular Formula: C76H133N21
• Molecular Weight: 1341.05 g/mol
• Exact Mass: 1340.11
• IUPAC Name: ethane;2-methylpyrazine;3-methylpyridazine;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;bis(4-methyl-2H-triazole)
• SMILES: CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccccn1.Cc1cccnc1.Cc1cccnn1.Cc1ccncc1.Cc1ccncn1.Cc1ccnnc1.Cc1cn[nH]n1.Cc1cn[nH]n1.Cc1cnccn1.Cc1cncnc1.Cc1ncccn1
• InChI: InChI=1S/3C6H7N.6C5H6N2.2C3H5N3.11C2H6/c1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-5-2-6-4-7-3-5;1-5-4-6-2-3-7-5;1-5-2-3-6-4-7-5;1-5-2-3-6-7-4-5;1-5-6-3-2-4-7-5;1-5-3-2-4-6-7-5;2*1-3-2-4-6-5-3;11*1-2/h3*2-5H,1H3;6*2-4H,1H3;2*2H,1H3,(H,4,5,6);11*1-2H3
• InChIKey: LICRLMCNGBFAPS-UHFFFAOYSA-N
• XLogP: 20.39
• TPSA: 276.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1341.05
LogP ≤ 5	20.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of ethane;2-methylpyrazine;3-methylpyridazine;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;bis(4-methyl-2H-triazole)?

The IUPAC name of ethane;2-methylpyrazine;3-methylpyridazine;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;bis(4-methyl-2H-triazole) (CID 159357561) is ethane;2-methylpyrazine;3-methylpyridazine;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;bis(4-methyl-2H-triazole).

What is the SMILES notation for ethane;2-methylpyrazine;3-methylpyridazine;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;bis(4-methyl-2H-triazole)?

The canonical SMILES for ethane;2-methylpyrazine;3-methylpyridazine;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;bis(4-methyl-2H-triazole) is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccccn1.Cc1cccnc1.Cc1cccnn1.Cc1ccncc1.Cc1ccncn1.Cc1ccnnc1.Cc1cn[nH]n1.Cc1cn[nH]n1.Cc1cnccn1.Cc1cncnc1.Cc1ncccn1.

What is the InChIKey of ethane;2-methylpyrazine;3-methylpyridazine;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;bis(4-methyl-2H-triazole)?

The InChIKey is LICRLMCNGBFAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H7N.6C5H6N2.2C3H5N3.11C2H6/c1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-5-2-6-4-7-3-5;1-5-4-6-2-3-7-5;1-5-2-3-6-4-7-5;1-5-2-3-6-7-4-5;1-5-6-3-2-4-7-5;1-5-3-2-4-6-7-5;2*1-3-2-4-6-5-3;11*1-2/h3*2-5H,1H3;6*2-4H,1H3;2*2H,1H3,(H,4,5,6);11*1-2H3.

What are the key properties of ethane;2-methylpyrazine;3-methylpyridazine;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;bis(4-methyl-2H-triazole)?

ethane;2-methylpyrazine;3-methylpyridazine;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;bis(4-methyl-2H-triazole) has a molecular weight of 1341.05 g/mol, XLogP of 20.39, 0 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-methylpyrazine;3-methylpyridazine;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;bis(4-methyl-2H-triazole) is sourced from PubChem (CID 159357561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).