2-tert-butylbenzotriazole;1-tert-butyltriazolo[4,5-b]pyridine;3-tert-butyltriazolo[4,5-b]pyridine

C28H37N11 — CID 160542189

IUPAC2-tert-butylbenzotriazole;1-tert-butyltriazolo[4,5-b]pyridine;3-tert-butyltriazolo[4,5-b]pyridine
SMILESCC(C)(C)n1nc2ccccc2n1.CC(C)(C)n1nnc2cccnc21.CC(C)(C)n1nnc2ncccc21
InChIInChI=1S/C10H13N3.2C9H12N4/c1-10(2,3)13-11-8-6-4-5-7-9(8)12-13;1-9(2,3)13-7-5-4-6-10-8(7)11-12-13;1-9(2,3)13-8-7(11-12-13)5-4-6-10-8/h4-7H,1-3H3;2*4-6H,1-3H3
InChIKeyQWXWEAORXJTCAE-UHFFFAOYSA-N
MW527.68 g/mol
LogP5.35
Rot. Bonds

About 2-tert-butylbenzotriazole;1-tert-butyltriazolo[4,5-b]pyridine;3-tert-butyltriazolo[4,5-b]pyridine

2-tert-butylbenzotriazole;1-tert-butyltriazolo[4,5-b]pyridine;3-tert-butyltriazolo[4,5-b]pyridine (PubChem CID 160542189) has the molecular formula C28H37N11 and a molecular weight of 527.68 g/mol. Its IUPAC name is 2-tert-butylbenzotriazole;1-tert-butyltriazolo[4,5-b]pyridine;3-tert-butyltriazolo[4,5-b]pyridine.

Molecular Properties

Compound Name2-tert-butylbenzotriazole;1-tert-butyltriazolo[4,5-b]pyridine;3-tert-butyltriazolo[4,5-b]pyridine
PubChem CID160542189
Molecular FormulaC28H37N11
Molecular Weight527.68 g/mol
Exact Mass527.32
IUPAC Name2-tert-butylbenzotriazole;1-tert-butyltriazolo[4,5-b]pyridine;3-tert-butyltriazolo[4,5-b]pyridine
SMILESCC(C)(C)n1nc2ccccc2n1.CC(C)(C)n1nnc2cccnc21.CC(C)(C)n1nnc2ncccc21
InChIInChI=1S/C10H13N3.2C9H12N4/c1-10(2,3)13-11-8-6-4-5-7-9(8)12-13;1-9(2,3)13-7-5-4-6-10-8(7)11-12-13;1-9(2,3)13-8-7(11-12-13)5-4-6-10-8/h4-7H,1-3H3;2*4-6H,1-3H3
InChIKeyQWXWEAORXJTCAE-UHFFFAOYSA-N
XLogP5.35
TPSA117.91 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500527.68
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylbenzotriazole;1-tert-butyltriazolo[4,5-b]pyridine;3-tert-butyltriazolo[4,5-b]pyridine?
The IUPAC name of 2-tert-butylbenzotriazole;1-tert-butyltriazolo[4,5-b]pyridine;3-tert-butyltriazolo[4,5-b]pyridine (CID 160542189) is 2-tert-butylbenzotriazole;1-tert-butyltriazolo[4,5-b]pyridine;3-tert-butyltriazolo[4,5-b]pyridine.
What is the SMILES notation for 2-tert-butylbenzotriazole;1-tert-butyltriazolo[4,5-b]pyridine;3-tert-butyltriazolo[4,5-b]pyridine?
The canonical SMILES for 2-tert-butylbenzotriazole;1-tert-butyltriazolo[4,5-b]pyridine;3-tert-butyltriazolo[4,5-b]pyridine is CC(C)(C)n1nc2ccccc2n1.CC(C)(C)n1nnc2cccnc21.CC(C)(C)n1nnc2ncccc21.
What is the InChIKey of 2-tert-butylbenzotriazole;1-tert-butyltriazolo[4,5-b]pyridine;3-tert-butyltriazolo[4,5-b]pyridine?
The InChIKey is QWXWEAORXJTCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3.2C9H12N4/c1-10(2,3)13-11-8-6-4-5-7-9(8)12-13;1-9(2,3)13-7-5-4-6-10-8(7)11-12-13;1-9(2,3)13-8-7(11-12-13)5-4-6-10-8/h4-7H,1-3H3;2*4-6H,1-3H3.
What are the key properties of 2-tert-butylbenzotriazole;1-tert-butyltriazolo[4,5-b]pyridine;3-tert-butyltriazolo[4,5-b]pyridine?
2-tert-butylbenzotriazole;1-tert-butyltriazolo[4,5-b]pyridine;3-tert-butyltriazolo[4,5-b]pyridine has a molecular weight of 527.68 g/mol, XLogP of 5.35, 0 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylbenzotriazole;1-tert-butyltriazolo[4,5-b]pyridine;3-tert-butyltriazolo[4,5-b]pyridine is sourced from PubChem (CID 160542189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).