ethane;methane;3-methyl-4H-pyrazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylpyrimidine;1-methyltriazole;1-methyl-1,2,4-triazole;2-methyltriazole;bis(5-methyl-1H-1,2,4-triazole)

C63H122N22 — CID 157364826

About ethane;methane;3-methyl-4H-pyrazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylpyrimidine;1-methyltriazole;1-methyl-1,2,4-triazole;2-methyltriazole;bis(5-methyl-1H-1,2,4-triazole)

ethane;methane;3-methyl-4H-pyrazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylpyrimidine;1-methyltriazole;1-methyl-1,2,4-triazole;2-methyltriazole;bis(5-methyl-1H-1,2,4-triazole) (PubChem CID 157364826) has the molecular formula C63H122N22 and a molecular weight of 1187.82 g/mol. Its IUPAC name is ethane;methane;3-methyl-4H-pyrazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylpyrimidine;1-methyltriazole;1-methyl-1,2,4-triazole;2-methyltriazole;bis(5-methyl-1H-1,2,4-triazole).

Molecular Properties

• Compound Name: ethane;methane;3-methyl-4H-pyrazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylpyrimidine;1-methyltriazole;1-methyl-1,2,4-triazole;2-methyltriazole;bis(5-methyl-1H-1,2,4-triazole)
• PubChem CID: 157364826
• Molecular Formula: C63H122N22
• Molecular Weight: 1187.82 g/mol
• Exact Mass: 1187.02
• IUPAC Name: ethane;methane;3-methyl-4H-pyrazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylpyrimidine;1-methyltriazole;1-methyl-1,2,4-triazole;2-methyltriazole;bis(5-methyl-1H-1,2,4-triazole)
• SMILES: C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC1=NN=CC1.Cc1ccccn1.Cc1cccnc1.Cc1ccncc1.Cc1ccncn1.Cc1ncn[nH]1.Cc1ncn[nH]1.Cn1ccnn1.Cn1cncn1.Cn1nccn1
• InChI: InChI=1S/3C6H7N.C5H6N2.C4H6N2.5C3H5N3.10C2H6.CH4/c1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-5-2-3-6-4-7-5;1-4-2-3-5-6-4;1-6-3-4-2-5-6;1-6-3-2-4-5-6;1-6-4-2-3-5-6;2*1-3-4-2-5-6-3;10*1-2;/h3*2-5H,1H3;2-4H,1H3;3H,2H2,1H3;3*2-3H,1H3;2*2H,1H3,(H,4,5,6);10*1-2H3;1H4
• InChIKey: BJBDUGBUHDHDHJ-UHFFFAOYSA-N
• XLogP: 16.36
• TPSA: 264.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1187.82
LogP ≤ 5	16.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of ethane;methane;3-methyl-4H-pyrazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylpyrimidine;1-methyltriazole;1-methyl-1,2,4-triazole;2-methyltriazole;bis(5-methyl-1H-1,2,4-triazole)?

The IUPAC name of ethane;methane;3-methyl-4H-pyrazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylpyrimidine;1-methyltriazole;1-methyl-1,2,4-triazole;2-methyltriazole;bis(5-methyl-1H-1,2,4-triazole) (CID 157364826) is ethane;methane;3-methyl-4H-pyrazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylpyrimidine;1-methyltriazole;1-methyl-1,2,4-triazole;2-methyltriazole;bis(5-methyl-1H-1,2,4-triazole).

What is the SMILES notation for ethane;methane;3-methyl-4H-pyrazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylpyrimidine;1-methyltriazole;1-methyl-1,2,4-triazole;2-methyltriazole;bis(5-methyl-1H-1,2,4-triazole)?

The canonical SMILES for ethane;methane;3-methyl-4H-pyrazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylpyrimidine;1-methyltriazole;1-methyl-1,2,4-triazole;2-methyltriazole;bis(5-methyl-1H-1,2,4-triazole) is C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC1=NN=CC1.Cc1ccccn1.Cc1cccnc1.Cc1ccncc1.Cc1ccncn1.Cc1ncn[nH]1.Cc1ncn[nH]1.Cn1ccnn1.Cn1cncn1.Cn1nccn1.

What is the InChIKey of ethane;methane;3-methyl-4H-pyrazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylpyrimidine;1-methyltriazole;1-methyl-1,2,4-triazole;2-methyltriazole;bis(5-methyl-1H-1,2,4-triazole)?

The InChIKey is BJBDUGBUHDHDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H7N.C5H6N2.C4H6N2.5C3H5N3.10C2H6.CH4/c1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-5-2-3-6-4-7-5;1-4-2-3-5-6-4;1-6-3-4-2-5-6;1-6-3-2-4-5-6;1-6-4-2-3-5-6;2*1-3-4-2-5-6-3;10*1-2;/h3*2-5H,1H3;2-4H,1H3;3H,2H2,1H3;3*2-3H,1H3;2*2H,1H3,(H,4,5,6);10*1-2H3;1H4.

What are the key properties of ethane;methane;3-methyl-4H-pyrazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylpyrimidine;1-methyltriazole;1-methyl-1,2,4-triazole;2-methyltriazole;bis(5-methyl-1H-1,2,4-triazole)?

ethane;methane;3-methyl-4H-pyrazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylpyrimidine;1-methyltriazole;1-methyl-1,2,4-triazole;2-methyltriazole;bis(5-methyl-1H-1,2,4-triazole) has a molecular weight of 1187.82 g/mol, XLogP of 16.36, 0 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methane;3-methyl-4H-pyrazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylpyrimidine;1-methyltriazole;1-methyl-1,2,4-triazole;2-methyltriazole;bis(5-methyl-1H-1,2,4-triazole) is sourced from PubChem (CID 157364826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).