4-tert-butyl-1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazole

C13H23N3 — CID 130456462

IUPAC4-tert-butyl-1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazole
SMILESCC(C)n1nnc2c1CCCC2C(C)(C)C
InChIInChI=1S/C13H23N3/c1-9(2)16-11-8-6-7-10(13(3,4)5)12(11)14-15-16/h9-10H,6-8H2,1-5H3
InChIKeyRGZBUNMYLJZRGJ-UHFFFAOYSA-N
MW221.35 g/mol
LogP3.33
Rot. Bonds1

About 4-tert-butyl-1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazole

4-tert-butyl-1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazole (PubChem CID 130456462) has the molecular formula C13H23N3 and a molecular weight of 221.35 g/mol. Its IUPAC name is 4-tert-butyl-1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazole.

Molecular Properties

Compound Name4-tert-butyl-1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazole
PubChem CID130456462
Molecular FormulaC13H23N3
Molecular Weight221.35 g/mol
Exact Mass221.19
IUPAC Name4-tert-butyl-1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazole
SMILESCC(C)n1nnc2c1CCCC2C(C)(C)C
InChIInChI=1S/C13H23N3/c1-9(2)16-11-8-6-7-10(13(3,4)5)12(11)14-15-16/h9-10H,6-8H2,1-5H3
InChIKeyRGZBUNMYLJZRGJ-UHFFFAOYSA-N
XLogP3.33
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazole?
The IUPAC name of 4-tert-butyl-1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazole (CID 130456462) is 4-tert-butyl-1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazole.
What is the SMILES notation for 4-tert-butyl-1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazole?
The canonical SMILES for 4-tert-butyl-1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazole is CC(C)n1nnc2c1CCCC2C(C)(C)C.
What is the InChIKey of 4-tert-butyl-1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazole?
The InChIKey is RGZBUNMYLJZRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3/c1-9(2)16-11-8-6-7-10(13(3,4)5)12(11)14-15-16/h9-10H,6-8H2,1-5H3.
What are the key properties of 4-tert-butyl-1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazole?
4-tert-butyl-1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazole has a molecular weight of 221.35 g/mol, XLogP of 3.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazole is sourced from PubChem (CID 130456462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).