2,5-ditert-butyltetrazole;bis(1,4-ditert-butyltriazole)

C29H56N10 — CID 158597391

IUPAC2,5-ditert-butyltetrazole;bis(1,4-ditert-butyltriazole)
SMILESCC(C)(C)c1cn(C(C)(C)C)nn1.CC(C)(C)c1cn(C(C)(C)C)nn1.CC(C)(C)c1nnn(C(C)(C)C)n1
InChIInChI=1S/2C10H19N3.C9H18N4/c2*1-9(2,3)8-7-13(12-11-8)10(4,5)6;1-8(2,3)7-10-12-13(11-7)9(4,5)6/h2*7H,1-6H3;1-6H3
InChIKeyHVEYQJCZYVKMBH-UHFFFAOYSA-N
MW544.84 g/mol
LogP6.39
Rot. Bonds

About 2,5-ditert-butyltetrazole;bis(1,4-ditert-butyltriazole)

2,5-ditert-butyltetrazole;bis(1,4-ditert-butyltriazole) (PubChem CID 158597391) has the molecular formula C29H56N10 and a molecular weight of 544.84 g/mol. Its IUPAC name is 2,5-ditert-butyltetrazole;bis(1,4-ditert-butyltriazole).

Molecular Properties

Compound Name2,5-ditert-butyltetrazole;bis(1,4-ditert-butyltriazole)
PubChem CID158597391
Molecular FormulaC29H56N10
Molecular Weight544.84 g/mol
Exact Mass544.47
IUPAC Name2,5-ditert-butyltetrazole;bis(1,4-ditert-butyltriazole)
SMILESCC(C)(C)c1cn(C(C)(C)C)nn1.CC(C)(C)c1cn(C(C)(C)C)nn1.CC(C)(C)c1nnn(C(C)(C)C)n1
InChIInChI=1S/2C10H19N3.C9H18N4/c2*1-9(2,3)8-7-13(12-11-8)10(4,5)6;1-8(2,3)7-10-12-13(11-7)9(4,5)6/h2*7H,1-6H3;1-6H3
InChIKeyHVEYQJCZYVKMBH-UHFFFAOYSA-N
XLogP6.39
TPSA105.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.84
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2,5-ditert-butyltetrazole;bis(1,4-ditert-butyltriazole)?
The IUPAC name of 2,5-ditert-butyltetrazole;bis(1,4-ditert-butyltriazole) (CID 158597391) is 2,5-ditert-butyltetrazole;bis(1,4-ditert-butyltriazole).
What is the SMILES notation for 2,5-ditert-butyltetrazole;bis(1,4-ditert-butyltriazole)?
The canonical SMILES for 2,5-ditert-butyltetrazole;bis(1,4-ditert-butyltriazole) is CC(C)(C)c1cn(C(C)(C)C)nn1.CC(C)(C)c1cn(C(C)(C)C)nn1.CC(C)(C)c1nnn(C(C)(C)C)n1.
What is the InChIKey of 2,5-ditert-butyltetrazole;bis(1,4-ditert-butyltriazole)?
The InChIKey is HVEYQJCZYVKMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H19N3.C9H18N4/c2*1-9(2,3)8-7-13(12-11-8)10(4,5)6;1-8(2,3)7-10-12-13(11-7)9(4,5)6/h2*7H,1-6H3;1-6H3.
What are the key properties of 2,5-ditert-butyltetrazole;bis(1,4-ditert-butyltriazole)?
2,5-ditert-butyltetrazole;bis(1,4-ditert-butyltriazole) has a molecular weight of 544.84 g/mol, XLogP of 6.39, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-ditert-butyltetrazole;bis(1,4-ditert-butyltriazole) is sourced from PubChem (CID 158597391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).