1,3-dimethylpyrazole;1,4-dimethylpyrazole;1,5-dimethylpyrazole;2,5-dimethyl-1,3,4-thiadiazole;bis(3,5-dimethyl-1,2,4-thiadiazole);ethane;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine

C₇₈H₁₃₅N₂₁S₃ — CID 159850803

About 1,3-dimethylpyrazole;1,4-dimethylpyrazole;1,5-dimethylpyrazole;2,5-dimethyl-1,3,4-thiadiazole;bis(3,5-dimethyl-1,2,4-thiadiazole);ethane;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine

1,3-dimethylpyrazole;1,4-dimethylpyrazole;1,5-dimethylpyrazole;2,5-dimethyl-1,3,4-thiadiazole;bis(3,5-dimethyl-1,2,4-thiadiazole);ethane;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine (PubChem CID 159850803) has the molecular formula C₇₈H₁₃₅N₂₁S₃ and a molecular weight of 1463.29 g/mol. Its IUPAC name is 1,3-dimethylpyrazole;1,4-dimethylpyrazole;1,5-dimethylpyrazole;2,5-dimethyl-1,3,4-thiadiazole;bis(3,5-dimethyl-1,2,4-thiadiazole);ethane;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine.

Molecular Properties

• Compound Name: 1,3-dimethylpyrazole;1,4-dimethylpyrazole;1,5-dimethylpyrazole;2,5-dimethyl-1,3,4-thiadiazole;bis(3,5-dimethyl-1,2,4-thiadiazole);ethane;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine
• PubChem CID: 159850803
• Molecular Formula: C₇₈H₁₃₅N₂₁S₃
• Molecular Weight: 1463.29 g/mol
• Exact Mass: 1462.04
• IUPAC Name: 1,3-dimethylpyrazole;1,4-dimethylpyrazole;1,5-dimethylpyrazole;2,5-dimethyl-1,3,4-thiadiazole;bis(3,5-dimethyl-1,2,4-thiadiazole);ethane;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine
• SMILES: CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccccn1.Cc1cccnc1.Cc1ccn(C)n1.Cc1ccncc1.Cc1ccncn1.Cc1ccnn1C.Cc1cncnc1.Cc1cnn(C)c1.Cc1ncccn1.Cc1nnc(C)s1.Cc1nsc(C)n1.Cc1nsc(C)n1
• InChI: InChI=1S/3C6H7N.C5H8N2.C5H6N2.2C5H8N2.2C5H6N2.3C4H6N2S.9C2H6/c1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-5-3-6-7(2)4-5;1-5-2-6-4-7-3-5;1-5-3-4-7(2)6-5;1-5-3-4-6-7(5)2;1-5-2-3-6-4-7-5;1-5-6-3-2-4-7-5;1-3-5-6-4(2)7-3;2*1-3-5-4(2)7-6-3;9*1-2/h3*2-5H,1H3;3-4H,1-2H3;2-4H,1H3;2*3-4H,1-2H3;2*2-4H,1H3;3*1-2H3;9*1-2H3
• InChIKey: NPXFVWKMDNDWPW-UHFFFAOYSA-N
• XLogP: 21.41
• TPSA: 246.81 Ų
• H-Bond Acceptors: 24
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1463.29
LogP ≤ 5	21.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylpyrazole;1,4-dimethylpyrazole;1,5-dimethylpyrazole;2,5-dimethyl-1,3,4-thiadiazole;bis(3,5-dimethyl-1,2,4-thiadiazole);ethane;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine?

The IUPAC name of 1,3-dimethylpyrazole;1,4-dimethylpyrazole;1,5-dimethylpyrazole;2,5-dimethyl-1,3,4-thiadiazole;bis(3,5-dimethyl-1,2,4-thiadiazole);ethane;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine (CID 159850803) is 1,3-dimethylpyrazole;1,4-dimethylpyrazole;1,5-dimethylpyrazole;2,5-dimethyl-1,3,4-thiadiazole;bis(3,5-dimethyl-1,2,4-thiadiazole);ethane;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine.

What is the SMILES notation for 1,3-dimethylpyrazole;1,4-dimethylpyrazole;1,5-dimethylpyrazole;2,5-dimethyl-1,3,4-thiadiazole;bis(3,5-dimethyl-1,2,4-thiadiazole);ethane;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine?

The canonical SMILES for 1,3-dimethylpyrazole;1,4-dimethylpyrazole;1,5-dimethylpyrazole;2,5-dimethyl-1,3,4-thiadiazole;bis(3,5-dimethyl-1,2,4-thiadiazole);ethane;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine is CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccccn1.Cc1cccnc1.Cc1ccn(C)n1.Cc1ccncc1.Cc1ccncn1.Cc1ccnn1C.Cc1cncnc1.Cc1cnn(C)c1.Cc1ncccn1.Cc1nnc(C)s1.Cc1nsc(C)n1.Cc1nsc(C)n1.

What is the InChIKey of 1,3-dimethylpyrazole;1,4-dimethylpyrazole;1,5-dimethylpyrazole;2,5-dimethyl-1,3,4-thiadiazole;bis(3,5-dimethyl-1,2,4-thiadiazole);ethane;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine?

The InChIKey is NPXFVWKMDNDWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H7N.C5H8N2.C5H6N2.2C5H8N2.2C5H6N2.3C4H6N2S.9C2H6/c1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-5-3-6-7(2)4-5;1-5-2-6-4-7-3-5;1-5-3-4-7(2)6-5;1-5-3-4-6-7(5)2;1-5-2-3-6-4-7-5;1-5-6-3-2-4-7-5;1-3-5-6-4(2)7-3;2*1-3-5-4(2)7-6-3;9*1-2/h3*2-5H,1H3;3-4H,1-2H3;2-4H,1H3;2*3-4H,1-2H3;2*2-4H,1H3;3*1-2H3;9*1-2H3.

What are the key properties of 1,3-dimethylpyrazole;1,4-dimethylpyrazole;1,5-dimethylpyrazole;2,5-dimethyl-1,3,4-thiadiazole;bis(3,5-dimethyl-1,2,4-thiadiazole);ethane;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine?

1,3-dimethylpyrazole;1,4-dimethylpyrazole;1,5-dimethylpyrazole;2,5-dimethyl-1,3,4-thiadiazole;bis(3,5-dimethyl-1,2,4-thiadiazole);ethane;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine has a molecular weight of 1463.29 g/mol, XLogP of 21.41, 0 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dimethylpyrazole;1,4-dimethylpyrazole;1,5-dimethylpyrazole;2,5-dimethyl-1,3,4-thiadiazole;bis(3,5-dimethyl-1,2,4-thiadiazole);ethane;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine is sourced from PubChem (CID 159850803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159850803 — identifiers, structure, computed properties (public domain)

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