benzene;ethane;1H-imidazole;nonakis(2-methylpropane);4-methyl-5-propan-2-yl-2H-triazole;5-methyl-3-propan-2-yl-1H-1,2,4-triazole;1-propan-2-ylpyrazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;thiophene;1,2,4-triazine

C110H220N22S — CID 158900124

About benzene;ethane;1H-imidazole;nonakis(2-methylpropane);4-methyl-5-propan-2-yl-2H-triazole;5-methyl-3-propan-2-yl-1H-1,2,4-triazole;1-propan-2-ylpyrazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;thiophene;1,2,4-triazine

benzene;ethane;1H-imidazole;nonakis(2-methylpropane);4-methyl-5-propan-2-yl-2H-triazole;5-methyl-3-propan-2-yl-1H-1,2,4-triazole;1-propan-2-ylpyrazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;thiophene;1,2,4-triazine (PubChem CID 158900124) has the molecular formula C110H220N22S and a molecular weight of 1883.19 g/mol. Its IUPAC name is benzene;ethane;1H-imidazole;nonakis(2-methylpropane);4-methyl-5-propan-2-yl-2H-triazole;5-methyl-3-propan-2-yl-1H-1,2,4-triazole;1-propan-2-ylpyrazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;thiophene;1,2,4-triazine.

Molecular Properties

• Compound Name: benzene;ethane;1H-imidazole;nonakis(2-methylpropane);4-methyl-5-propan-2-yl-2H-triazole;5-methyl-3-propan-2-yl-1H-1,2,4-triazole;1-propan-2-ylpyrazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;thiophene;1,2,4-triazine
• PubChem CID: 158900124
• Molecular Formula: C110H220N22S
• Molecular Weight: 1883.19 g/mol
• Exact Mass: 1881.76
• IUPAC Name: benzene;ethane;1H-imidazole;nonakis(2-methylpropane);4-methyl-5-propan-2-yl-2H-triazole;5-methyl-3-propan-2-yl-1H-1,2,4-triazole;1-propan-2-ylpyrazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;thiophene;1,2,4-triazine
• SMILES: CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)n1cccn1.Cc1n[nH]nc1C(C)C.Cc1nc(C(C)C)n[nH]1.c1c[nH]cn1.c1ccccc1.c1ccncc1.c1ccnnc1.c1ccsc1.c1cn[nH]c1.c1cnccn1.c1cncnc1.c1cnncn1
• InChI: InChI=1S/2C6H11N3.C6H10N2.C6H6.C5H5N.3C4H4N2.C4H4S.9C4H10.C3H3N3.2C3H4N2.10C2H6/c1-4(2)6-7-5(3)8-9-6;1-4(2)6-5(3)7-9-8-6;1-6(2)8-5-3-4-7-8;2*1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;1-2-4-5-3-1;9*1-4(2)3;1-2-5-6-3-4-1;1-2-5-3-4-1;1-2-4-5-3-1;10*1-2/h2*4H,1-3H3,(H,7,8,9);3-6H,1-2H3;1-6H;1-5H;3*1-4H;1-4H;9*4H,1-3H3;1-3H;2*1-3H,(H,4,5);10*1-2H3
• InChIKey: JFIFRJPJMNFPMU-UHFFFAOYSA-N
• XLogP: 35.80
• TPSA: 287.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 3
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1883.19
LogP ≤ 5	35.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of benzene;ethane;1H-imidazole;nonakis(2-methylpropane);4-methyl-5-propan-2-yl-2H-triazole;5-methyl-3-propan-2-yl-1H-1,2,4-triazole;1-propan-2-ylpyrazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;thiophene;1,2,4-triazine?

The IUPAC name of benzene;ethane;1H-imidazole;nonakis(2-methylpropane);4-methyl-5-propan-2-yl-2H-triazole;5-methyl-3-propan-2-yl-1H-1,2,4-triazole;1-propan-2-ylpyrazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;thiophene;1,2,4-triazine (CID 158900124) is benzene;ethane;1H-imidazole;nonakis(2-methylpropane);4-methyl-5-propan-2-yl-2H-triazole;5-methyl-3-propan-2-yl-1H-1,2,4-triazole;1-propan-2-ylpyrazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;thiophene;1,2,4-triazine.

What is the SMILES notation for benzene;ethane;1H-imidazole;nonakis(2-methylpropane);4-methyl-5-propan-2-yl-2H-triazole;5-methyl-3-propan-2-yl-1H-1,2,4-triazole;1-propan-2-ylpyrazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;thiophene;1,2,4-triazine?

The canonical SMILES for benzene;ethane;1H-imidazole;nonakis(2-methylpropane);4-methyl-5-propan-2-yl-2H-triazole;5-methyl-3-propan-2-yl-1H-1,2,4-triazole;1-propan-2-ylpyrazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;thiophene;1,2,4-triazine is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)n1cccn1.Cc1n[nH]nc1C(C)C.Cc1nc(C(C)C)n[nH]1.c1c[nH]cn1.c1ccccc1.c1ccncc1.c1ccnnc1.c1ccsc1.c1cn[nH]c1.c1cnccn1.c1cncnc1.c1cnncn1.

What is the InChIKey of benzene;ethane;1H-imidazole;nonakis(2-methylpropane);4-methyl-5-propan-2-yl-2H-triazole;5-methyl-3-propan-2-yl-1H-1,2,4-triazole;1-propan-2-ylpyrazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;thiophene;1,2,4-triazine?

The InChIKey is JFIFRJPJMNFPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H11N3.C6H10N2.C6H6.C5H5N.3C4H4N2.C4H4S.9C4H10.C3H3N3.2C3H4N2.10C2H6/c1-4(2)6-7-5(3)8-9-6;1-4(2)6-5(3)7-9-8-6;1-6(2)8-5-3-4-7-8;2*1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;1-2-4-5-3-1;9*1-4(2)3;1-2-5-6-3-4-1;1-2-5-3-4-1;1-2-4-5-3-1;10*1-2/h2*4H,1-3H3,(H,7,8,9);3-6H,1-2H3;1-6H;1-5H;3*1-4H;1-4H;9*4H,1-3H3;1-3H;2*1-3H,(H,4,5);10*1-2H3.

What are the key properties of benzene;ethane;1H-imidazole;nonakis(2-methylpropane);4-methyl-5-propan-2-yl-2H-triazole;5-methyl-3-propan-2-yl-1H-1,2,4-triazole;1-propan-2-ylpyrazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;thiophene;1,2,4-triazine?

benzene;ethane;1H-imidazole;nonakis(2-methylpropane);4-methyl-5-propan-2-yl-2H-triazole;5-methyl-3-propan-2-yl-1H-1,2,4-triazole;1-propan-2-ylpyrazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;thiophene;1,2,4-triazine has a molecular weight of 1883.19 g/mol, XLogP of 35.80, 3 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for benzene;ethane;1H-imidazole;nonakis(2-methylpropane);4-methyl-5-propan-2-yl-2H-triazole;5-methyl-3-propan-2-yl-1H-1,2,4-triazole;1-propan-2-ylpyrazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;thiophene;1,2,4-triazine is sourced from PubChem (CID 158900124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).