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

C67H126N24 — CID 159133982

IUPACtris(1,4-di(propan-2-yl)triazole);bis(3,5-di(propan-2-yl)-1H-1,2,4-triazole);tris(1-methyl-3,5-di(propan-2-yl)-1,2,4-triazole)
SMILESCC(C)c1cn(C(C)C)nn1.CC(C)c1cn(C(C)C)nn1.CC(C)c1cn(C(C)C)nn1.CC(C)c1n[nH]c(C(C)C)n1.CC(C)c1n[nH]c(C(C)C)n1.CC(C)c1nc(C(C)C)n(C)n1.CC(C)c1nc(C(C)C)n(C)n1.CC(C)c1nc(C(C)C)n(C)n1
InChIInChI=1S/3C9H17N3.5C8H15N3/c3*1-6(2)8-10-9(7(3)4)12(5)11-8;3*1-6(2)8-5-11(7(3)4)10-9-8;2*1-5(2)7-9-8(6(3)4)11-10-7/h3*6-7H,1-5H3;3*5-7H,1-4H3;2*5-6H,1-4H3,(H,9,10,11)
InChIKeyKHGBAZPIRIETBB-UHFFFAOYSA-N
MW1267.91 g/mol
LogP16.24
Rot. Bonds16

About tris(1,4-di(propan-2-yl)triazole);bis(3,5-di(propan-2-yl)-1H-1,2,4-triazole);tris(1-methyl-3,5-di(propan-2-yl)-1,2,4-triazole)

tris(1,4-di(propan-2-yl)triazole);bis(3,5-di(propan-2-yl)-1H-1,2,4-triazole);tris(1-methyl-3,5-di(propan-2-yl)-1,2,4-triazole) (PubChem CID 159133982) has the molecular formula C67H126N24 and a molecular weight of 1267.91 g/mol. Its IUPAC name is tris(1,4-di(propan-2-yl)triazole);bis(3,5-di(propan-2-yl)-1H-1,2,4-triazole);tris(1-methyl-3,5-di(propan-2-yl)-1,2,4-triazole).

Molecular Properties

Compound Nametris(1,4-di(propan-2-yl)triazole);bis(3,5-di(propan-2-yl)-1H-1,2,4-triazole);tris(1-methyl-3,5-di(propan-2-yl)-1,2,4-triazole)
PubChem CID159133982
Molecular FormulaC67H126N24
Molecular Weight1267.91 g/mol
Exact Mass1267.06
IUPAC Nametris(1,4-di(propan-2-yl)triazole);bis(3,5-di(propan-2-yl)-1H-1,2,4-triazole);tris(1-methyl-3,5-di(propan-2-yl)-1,2,4-triazole)
SMILESCC(C)c1cn(C(C)C)nn1.CC(C)c1cn(C(C)C)nn1.CC(C)c1cn(C(C)C)nn1.CC(C)c1n[nH]c(C(C)C)n1.CC(C)c1n[nH]c(C(C)C)n1.CC(C)c1nc(C(C)C)n(C)n1.CC(C)c1nc(C(C)C)n(C)n1.CC(C)c1nc(C(C)C)n(C)n1
InChIInChI=1S/3C9H17N3.5C8H15N3/c3*1-6(2)8-10-9(7(3)4)12(5)11-8;3*1-6(2)8-5-11(7(3)4)10-9-8;2*1-5(2)7-9-8(6(3)4)11-10-7/h3*6-7H,1-5H3;3*5-7H,1-4H3;2*5-6H,1-4H3,(H,9,10,11)
InChIKeyKHGBAZPIRIETBB-UHFFFAOYSA-N
XLogP16.24
TPSA267.40 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds16
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001267.91
LogP ≤ 516.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

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Frequently Asked Questions

What is the IUPAC name of tris(1,4-di(propan-2-yl)triazole);bis(3,5-di(propan-2-yl)-1H-1,2,4-triazole);tris(1-methyl-3,5-di(propan-2-yl)-1,2,4-triazole)?
The IUPAC name of tris(1,4-di(propan-2-yl)triazole);bis(3,5-di(propan-2-yl)-1H-1,2,4-triazole);tris(1-methyl-3,5-di(propan-2-yl)-1,2,4-triazole) (CID 159133982) is tris(1,4-di(propan-2-yl)triazole);bis(3,5-di(propan-2-yl)-1H-1,2,4-triazole);tris(1-methyl-3,5-di(propan-2-yl)-1,2,4-triazole).
What is the SMILES notation for tris(1,4-di(propan-2-yl)triazole);bis(3,5-di(propan-2-yl)-1H-1,2,4-triazole);tris(1-methyl-3,5-di(propan-2-yl)-1,2,4-triazole)?
The canonical SMILES for tris(1,4-di(propan-2-yl)triazole);bis(3,5-di(propan-2-yl)-1H-1,2,4-triazole);tris(1-methyl-3,5-di(propan-2-yl)-1,2,4-triazole) is CC(C)c1cn(C(C)C)nn1.CC(C)c1cn(C(C)C)nn1.CC(C)c1cn(C(C)C)nn1.CC(C)c1n[nH]c(C(C)C)n1.CC(C)c1n[nH]c(C(C)C)n1.CC(C)c1nc(C(C)C)n(C)n1.CC(C)c1nc(C(C)C)n(C)n1.CC(C)c1nc(C(C)C)n(C)n1.
What is the InChIKey of tris(1,4-di(propan-2-yl)triazole);bis(3,5-di(propan-2-yl)-1H-1,2,4-triazole);tris(1-methyl-3,5-di(propan-2-yl)-1,2,4-triazole)?
The InChIKey is KHGBAZPIRIETBB-UHFFFAOYSA-N. The full InChI is InChI=1S/3C9H17N3.5C8H15N3/c3*1-6(2)8-10-9(7(3)4)12(5)11-8;3*1-6(2)8-5-11(7(3)4)10-9-8;2*1-5(2)7-9-8(6(3)4)11-10-7/h3*6-7H,1-5H3;3*5-7H,1-4H3;2*5-6H,1-4H3,(H,9,10,11).
What are the key properties of tris(1,4-di(propan-2-yl)triazole);bis(3,5-di(propan-2-yl)-1H-1,2,4-triazole);tris(1-methyl-3,5-di(propan-2-yl)-1,2,4-triazole)?
tris(1,4-di(propan-2-yl)triazole);bis(3,5-di(propan-2-yl)-1H-1,2,4-triazole);tris(1-methyl-3,5-di(propan-2-yl)-1,2,4-triazole) has a molecular weight of 1267.91 g/mol, XLogP of 16.24, 16 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1,4-di(propan-2-yl)triazole);bis(3,5-di(propan-2-yl)-1H-1,2,4-triazole);tris(1-methyl-3,5-di(propan-2-yl)-1,2,4-triazole) is sourced from PubChem (CID 159133982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).