heptakis(2-methylpropane);4-(2-methylpropyl)-1,3-thiazole;5-(2-methylpropyl)-1,3-thiazole;1-(2-methylpropyl)-1,2,4-triazole;bis(4-(2-methylpropyl)-2H-triazole);bis(5-(2-methylpropyl)-1H-1,2,4-triazole)

C72H147N17S2 — CID 160901637

About heptakis(2-methylpropane);4-(2-methylpropyl)-1,3-thiazole;5-(2-methylpropyl)-1,3-thiazole;1-(2-methylpropyl)-1,2,4-triazole;bis(4-(2-methylpropyl)-2H-triazole);bis(5-(2-methylpropyl)-1H-1,2,4-triazole)

heptakis(2-methylpropane);4-(2-methylpropyl)-1,3-thiazole;5-(2-methylpropyl)-1,3-thiazole;1-(2-methylpropyl)-1,2,4-triazole;bis(4-(2-methylpropyl)-2H-triazole);bis(5-(2-methylpropyl)-1H-1,2,4-triazole) (PubChem CID 160901637) has the molecular formula C72H147N17S2 and a molecular weight of 1315.22 g/mol. Its IUPAC name is heptakis(2-methylpropane);4-(2-methylpropyl)-1,3-thiazole;5-(2-methylpropyl)-1,3-thiazole;1-(2-methylpropyl)-1,2,4-triazole;bis(4-(2-methylpropyl)-2H-triazole);bis(5-(2-methylpropyl)-1H-1,2,4-triazole).

Molecular Properties

• Compound Name: heptakis(2-methylpropane);4-(2-methylpropyl)-1,3-thiazole;5-(2-methylpropyl)-1,3-thiazole;1-(2-methylpropyl)-1,2,4-triazole;bis(4-(2-methylpropyl)-2H-triazole);bis(5-(2-methylpropyl)-1H-1,2,4-triazole)
• PubChem CID: 160901637
• Molecular Formula: C72H147N17S2
• Molecular Weight: 1315.22 g/mol
• Exact Mass: 1314.15
• IUPAC Name: heptakis(2-methylpropane);4-(2-methylpropyl)-1,3-thiazole;5-(2-methylpropyl)-1,3-thiazole;1-(2-methylpropyl)-1,2,4-triazole;bis(4-(2-methylpropyl)-2H-triazole);bis(5-(2-methylpropyl)-1H-1,2,4-triazole)
• SMILES: CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)Cc1cn[nH]n1.CC(C)Cc1cn[nH]n1.CC(C)Cc1cncs1.CC(C)Cc1cscn1.CC(C)Cc1ncn[nH]1.CC(C)Cc1ncn[nH]1.CC(C)Cn1cncn1
• InChI: InChI=1S/2C7H11NS.5C6H11N3.7C4H10/c1-6(2)3-7-4-9-5-8-7;1-6(2)3-7-4-8-5-9-7;1-6(2)3-9-5-7-4-8-9;2*1-5(2)3-6-7-4-8-9-6;2*1-5(2)3-6-4-7-9-8-6;7*1-4(2)3/h3*4-6H,3H2,1-2H3;4*4-5H,3H2,1-2H3,(H,7,8,9);7*4H,1-3H3
• InChIKey: SPOUCQARPAEVCM-UHFFFAOYSA-N
• XLogP: 21.27
• TPSA: 222.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1315.22
LogP ≤ 5	21.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of heptakis(2-methylpropane);4-(2-methylpropyl)-1,3-thiazole;5-(2-methylpropyl)-1,3-thiazole;1-(2-methylpropyl)-1,2,4-triazole;bis(4-(2-methylpropyl)-2H-triazole);bis(5-(2-methylpropyl)-1H-1,2,4-triazole)?

The IUPAC name of heptakis(2-methylpropane);4-(2-methylpropyl)-1,3-thiazole;5-(2-methylpropyl)-1,3-thiazole;1-(2-methylpropyl)-1,2,4-triazole;bis(4-(2-methylpropyl)-2H-triazole);bis(5-(2-methylpropyl)-1H-1,2,4-triazole) (CID 160901637) is heptakis(2-methylpropane);4-(2-methylpropyl)-1,3-thiazole;5-(2-methylpropyl)-1,3-thiazole;1-(2-methylpropyl)-1,2,4-triazole;bis(4-(2-methylpropyl)-2H-triazole);bis(5-(2-methylpropyl)-1H-1,2,4-triazole).

What is the SMILES notation for heptakis(2-methylpropane);4-(2-methylpropyl)-1,3-thiazole;5-(2-methylpropyl)-1,3-thiazole;1-(2-methylpropyl)-1,2,4-triazole;bis(4-(2-methylpropyl)-2H-triazole);bis(5-(2-methylpropyl)-1H-1,2,4-triazole)?

The canonical SMILES for heptakis(2-methylpropane);4-(2-methylpropyl)-1,3-thiazole;5-(2-methylpropyl)-1,3-thiazole;1-(2-methylpropyl)-1,2,4-triazole;bis(4-(2-methylpropyl)-2H-triazole);bis(5-(2-methylpropyl)-1H-1,2,4-triazole) is CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)Cc1cn[nH]n1.CC(C)Cc1cn[nH]n1.CC(C)Cc1cncs1.CC(C)Cc1cscn1.CC(C)Cc1ncn[nH]1.CC(C)Cc1ncn[nH]1.CC(C)Cn1cncn1.

What is the InChIKey of heptakis(2-methylpropane);4-(2-methylpropyl)-1,3-thiazole;5-(2-methylpropyl)-1,3-thiazole;1-(2-methylpropyl)-1,2,4-triazole;bis(4-(2-methylpropyl)-2H-triazole);bis(5-(2-methylpropyl)-1H-1,2,4-triazole)?

The InChIKey is SPOUCQARPAEVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H11NS.5C6H11N3.7C4H10/c1-6(2)3-7-4-9-5-8-7;1-6(2)3-7-4-8-5-9-7;1-6(2)3-9-5-7-4-8-9;2*1-5(2)3-6-7-4-8-9-6;2*1-5(2)3-6-4-7-9-8-6;7*1-4(2)3/h3*4-6H,3H2,1-2H3;4*4-5H,3H2,1-2H3,(H,7,8,9);7*4H,1-3H3.

What are the key properties of heptakis(2-methylpropane);4-(2-methylpropyl)-1,3-thiazole;5-(2-methylpropyl)-1,3-thiazole;1-(2-methylpropyl)-1,2,4-triazole;bis(4-(2-methylpropyl)-2H-triazole);bis(5-(2-methylpropyl)-1H-1,2,4-triazole)?

heptakis(2-methylpropane);4-(2-methylpropyl)-1,3-thiazole;5-(2-methylpropyl)-1,3-thiazole;1-(2-methylpropyl)-1,2,4-triazole;bis(4-(2-methylpropyl)-2H-triazole);bis(5-(2-methylpropyl)-1H-1,2,4-triazole) has a molecular weight of 1315.22 g/mol, XLogP of 21.27, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for heptakis(2-methylpropane);4-(2-methylpropyl)-1,3-thiazole;5-(2-methylpropyl)-1,3-thiazole;1-(2-methylpropyl)-1,2,4-triazole;bis(4-(2-methylpropyl)-2H-triazole);bis(5-(2-methylpropyl)-1H-1,2,4-triazole) is sourced from PubChem (CID 160901637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).