2-propan-2-ylbenzotriazole

C9H11N3 — CID 640724

IUPAC2-propan-2-ylbenzotriazole
SMILESCC(C)n1nc2ccccc2n1
InChIInChI=1S/C9H11N3/c1-7(2)12-10-8-5-3-4-6-9(8)11-12/h3-7H,1-2H3
InChIKeyTYNHWMHRAXGFGH-UHFFFAOYSA-N
MW161.21 g/mol
LogP2.01
Rot. Bonds1

About 2-propan-2-ylbenzotriazole

2-propan-2-ylbenzotriazole (PubChem CID 640724) has the molecular formula C9H11N3 and a molecular weight of 161.21 g/mol. Its IUPAC name is 2-propan-2-ylbenzotriazole.

Molecular Properties

Compound Name2-propan-2-ylbenzotriazole
PubChem CID640724
Molecular FormulaC9H11N3
Molecular Weight161.21 g/mol
Exact Mass161.10
IUPAC Name2-propan-2-ylbenzotriazole
SMILESCC(C)n1nc2ccccc2n1
InChIInChI=1S/C9H11N3/c1-7(2)12-10-8-5-3-4-6-9(8)11-12/h3-7H,1-2H3
InChIKeyTYNHWMHRAXGFGH-UHFFFAOYSA-N
XLogP2.01
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.21
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-ylbenzotriazole?
The IUPAC name of 2-propan-2-ylbenzotriazole (CID 640724) is 2-propan-2-ylbenzotriazole.
What is the SMILES notation for 2-propan-2-ylbenzotriazole?
The canonical SMILES for 2-propan-2-ylbenzotriazole is CC(C)n1nc2ccccc2n1.
What is the InChIKey of 2-propan-2-ylbenzotriazole?
The InChIKey is TYNHWMHRAXGFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3/c1-7(2)12-10-8-5-3-4-6-9(8)11-12/h3-7H,1-2H3.
What are the key properties of 2-propan-2-ylbenzotriazole?
2-propan-2-ylbenzotriazole has a molecular weight of 161.21 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-ylbenzotriazole is sourced from PubChem (CID 640724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).