1,3-di(propan-2-yl)pyrazole;1,4-di(propan-2-yl)pyrazole;1,3-di(propan-2-yl)-1,2,4-triazole;1,4-di(propan-2-yl)triazole;2,4-di(propan-2-yl)triazole

C42H77N13 — CID 158007454

About 1,3-di(propan-2-yl)pyrazole;1,4-di(propan-2-yl)pyrazole;1,3-di(propan-2-yl)-1,2,4-triazole;1,4-di(propan-2-yl)triazole;2,4-di(propan-2-yl)triazole

1,3-di(propan-2-yl)pyrazole;1,4-di(propan-2-yl)pyrazole;1,3-di(propan-2-yl)-1,2,4-triazole;1,4-di(propan-2-yl)triazole;2,4-di(propan-2-yl)triazole (PubChem CID 158007454) has the molecular formula C42H77N13 and a molecular weight of 764.17 g/mol. Its IUPAC name is 1,3-di(propan-2-yl)pyrazole;1,4-di(propan-2-yl)pyrazole;1,3-di(propan-2-yl)-1,2,4-triazole;1,4-di(propan-2-yl)triazole;2,4-di(propan-2-yl)triazole.

Molecular Properties

• Compound Name: 1,3-di(propan-2-yl)pyrazole;1,4-di(propan-2-yl)pyrazole;1,3-di(propan-2-yl)-1,2,4-triazole;1,4-di(propan-2-yl)triazole;2,4-di(propan-2-yl)triazole
• PubChem CID: 158007454
• Molecular Formula: C42H77N13
• Molecular Weight: 764.17 g/mol
• Exact Mass: 763.64
• IUPAC Name: 1,3-di(propan-2-yl)pyrazole;1,4-di(propan-2-yl)pyrazole;1,3-di(propan-2-yl)-1,2,4-triazole;1,4-di(propan-2-yl)triazole;2,4-di(propan-2-yl)triazole
• SMILES: CC(C)c1ccn(C(C)C)n1.CC(C)c1cn(C(C)C)nn1.CC(C)c1cnn(C(C)C)c1.CC(C)c1cnn(C(C)C)n1.CC(C)c1ncn(C(C)C)n1
• InChI: InChI=1S/2C9H16N2.3C8H15N3/c1-7(2)9-5-10-11(6-9)8(3)4;1-7(2)9-5-6-11(10-9)8(3)4;1-6(2)8-9-5-11(10-8)7(3)4;1-6(2)8-5-11(7(3)4)10-9-8;1-6(2)8-5-9-11(10-8)7(3)4/h2*5-8H,1-4H3;3*5-7H,1-4H3
• InChIKey: FELVOSILGSHJOG-UHFFFAOYSA-N
• XLogP: 11.12
• TPSA: 127.77 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	764.17
LogP ≤ 5	11.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 1,3-di(propan-2-yl)pyrazole;1,4-di(propan-2-yl)pyrazole;1,3-di(propan-2-yl)-1,2,4-triazole;1,4-di(propan-2-yl)triazole;2,4-di(propan-2-yl)triazole?

The IUPAC name of 1,3-di(propan-2-yl)pyrazole;1,4-di(propan-2-yl)pyrazole;1,3-di(propan-2-yl)-1,2,4-triazole;1,4-di(propan-2-yl)triazole;2,4-di(propan-2-yl)triazole (CID 158007454) is 1,3-di(propan-2-yl)pyrazole;1,4-di(propan-2-yl)pyrazole;1,3-di(propan-2-yl)-1,2,4-triazole;1,4-di(propan-2-yl)triazole;2,4-di(propan-2-yl)triazole.

What is the SMILES notation for 1,3-di(propan-2-yl)pyrazole;1,4-di(propan-2-yl)pyrazole;1,3-di(propan-2-yl)-1,2,4-triazole;1,4-di(propan-2-yl)triazole;2,4-di(propan-2-yl)triazole?

The canonical SMILES for 1,3-di(propan-2-yl)pyrazole;1,4-di(propan-2-yl)pyrazole;1,3-di(propan-2-yl)-1,2,4-triazole;1,4-di(propan-2-yl)triazole;2,4-di(propan-2-yl)triazole is CC(C)c1ccn(C(C)C)n1.CC(C)c1cn(C(C)C)nn1.CC(C)c1cnn(C(C)C)c1.CC(C)c1cnn(C(C)C)n1.CC(C)c1ncn(C(C)C)n1.

What is the InChIKey of 1,3-di(propan-2-yl)pyrazole;1,4-di(propan-2-yl)pyrazole;1,3-di(propan-2-yl)-1,2,4-triazole;1,4-di(propan-2-yl)triazole;2,4-di(propan-2-yl)triazole?

The InChIKey is FELVOSILGSHJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H16N2.3C8H15N3/c1-7(2)9-5-10-11(6-9)8(3)4;1-7(2)9-5-6-11(10-9)8(3)4;1-6(2)8-9-5-11(10-8)7(3)4;1-6(2)8-5-11(7(3)4)10-9-8;1-6(2)8-5-9-11(10-8)7(3)4/h2*5-8H,1-4H3;3*5-7H,1-4H3.

What are the key properties of 1,3-di(propan-2-yl)pyrazole;1,4-di(propan-2-yl)pyrazole;1,3-di(propan-2-yl)-1,2,4-triazole;1,4-di(propan-2-yl)triazole;2,4-di(propan-2-yl)triazole?

1,3-di(propan-2-yl)pyrazole;1,4-di(propan-2-yl)pyrazole;1,3-di(propan-2-yl)-1,2,4-triazole;1,4-di(propan-2-yl)triazole;2,4-di(propan-2-yl)triazole has a molecular weight of 764.17 g/mol, XLogP of 11.12, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-di(propan-2-yl)pyrazole;1,4-di(propan-2-yl)pyrazole;1,3-di(propan-2-yl)-1,2,4-triazole;1,4-di(propan-2-yl)triazole;2,4-di(propan-2-yl)triazole is sourced from PubChem (CID 158007454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).