1-propan-2-ylbenzotriazole

C9H11N3 — CID 640734

IUPAC1-propan-2-ylbenzotriazole
SMILESCC(C)n1nnc2ccccc21
InChIInChI=1S/C9H11N3/c1-7(2)12-9-6-4-3-5-8(9)10-11-12/h3-7H,1-2H3
InChIKeyBXIPDJNZPQCQNG-UHFFFAOYSA-N
MW161.21 g/mol
LogP2.01
Rot. Bonds1

About 1-propan-2-ylbenzotriazole

1-propan-2-ylbenzotriazole (PubChem CID 640734) has the molecular formula C9H11N3 and a molecular weight of 161.21 g/mol. Its IUPAC name is 1-propan-2-ylbenzotriazole.

Molecular Properties

Compound Name1-propan-2-ylbenzotriazole
PubChem CID640734
Molecular FormulaC9H11N3
Molecular Weight161.21 g/mol
Exact Mass161.10
IUPAC Name1-propan-2-ylbenzotriazole
SMILESCC(C)n1nnc2ccccc21
InChIInChI=1S/C9H11N3/c1-7(2)12-9-6-4-3-5-8(9)10-11-12/h3-7H,1-2H3
InChIKeyBXIPDJNZPQCQNG-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 1-propan-2-ylbenzotriazole?
The IUPAC name of 1-propan-2-ylbenzotriazole (CID 640734) is 1-propan-2-ylbenzotriazole.
What is the SMILES notation for 1-propan-2-ylbenzotriazole?
The canonical SMILES for 1-propan-2-ylbenzotriazole is CC(C)n1nnc2ccccc21.
What is the InChIKey of 1-propan-2-ylbenzotriazole?
The InChIKey is BXIPDJNZPQCQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3/c1-7(2)12-9-6-4-3-5-8(9)10-11-12/h3-7H,1-2H3.
What are the key properties of 1-propan-2-ylbenzotriazole?
1-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 1-propan-2-ylbenzotriazole is sourced from PubChem (CID 640734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).