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;3,5-di(propan-2-yl)-3H-1,2,4-triazole

C50H92N16 — CID 158759719

IUPAC1,3-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;3,5-di(propan-2-yl)-3H-1,2,4-triazole
SMILESCC(C)C1=NC(C(C)C)N=N1.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
InChIInChI=1S/2C9H16N2.4C8H15N3/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;1-5(2)7-9-8(6(3)4)11-10-7/h2*5-8H,1-4H3;4*5-7H,1-4H3
InChIKeyIOMXJTITIRIGLG-UHFFFAOYSA-N
MW917.40 g/mol
LogP13.61
Rot. Bonds12

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;3,5-di(propan-2-yl)-3H-1,2,4-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;3,5-di(propan-2-yl)-3H-1,2,4-triazole (PubChem CID 158759719) has the molecular formula C50H92N16 and a molecular weight of 917.40 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;3,5-di(propan-2-yl)-3H-1,2,4-triazole.

Molecular Properties

Compound Name1,3-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;3,5-di(propan-2-yl)-3H-1,2,4-triazole
PubChem CID158759719
Molecular FormulaC50H92N16
Molecular Weight917.40 g/mol
Exact Mass916.77
IUPAC Name1,3-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;3,5-di(propan-2-yl)-3H-1,2,4-triazole
SMILESCC(C)C1=NC(C(C)C)N=N1.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
InChIInChI=1S/2C9H16N2.4C8H15N3/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;1-5(2)7-9-8(6(3)4)11-10-7/h2*5-8H,1-4H3;4*5-7H,1-4H3
InChIKeyIOMXJTITIRIGLG-UHFFFAOYSA-N
XLogP13.61
TPSA164.85 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500917.40
LogP ≤ 513.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze 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;3,5-di(propan-2-yl)-3H-1,2,4-triazole with MolForge

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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;3,5-di(propan-2-yl)-3H-1,2,4-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;3,5-di(propan-2-yl)-3H-1,2,4-triazole (CID 158759719) 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;3,5-di(propan-2-yl)-3H-1,2,4-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;3,5-di(propan-2-yl)-3H-1,2,4-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;3,5-di(propan-2-yl)-3H-1,2,4-triazole is CC(C)C1=NC(C(C)C)N=N1.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;3,5-di(propan-2-yl)-3H-1,2,4-triazole?
The InChIKey is IOMXJTITIRIGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H16N2.4C8H15N3/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;1-5(2)7-9-8(6(3)4)11-10-7/h2*5-8H,1-4H3;4*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;3,5-di(propan-2-yl)-3H-1,2,4-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;3,5-di(propan-2-yl)-3H-1,2,4-triazole has a molecular weight of 917.40 g/mol, XLogP of 13.61, 12 rotatable bonds, 0 hydrogen bond donors, and 16 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;3,5-di(propan-2-yl)-3H-1,2,4-triazole is sourced from PubChem (CID 158759719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).