3-propan-2-yl-6,7-dihydro-4H-benzotriazol-5-one

C9H13N3O — CID 84718143

IUPAC3-propan-2-yl-6,7-dihydro-4H-benzotriazol-5-one
SMILESCC(C)n1nnc2c1CC(=O)CC2
InChIInChI=1S/C9H13N3O/c1-6(2)12-9-5-7(13)3-4-8(9)10-11-12/h6H,3-5H2,1-2H3
InChIKeyGTQDFYCTBIYKOF-UHFFFAOYSA-N
MW179.22 g/mol
LogP0.92
Rot. Bonds1

About 3-propan-2-yl-6,7-dihydro-4H-benzotriazol-5-one

3-propan-2-yl-6,7-dihydro-4H-benzotriazol-5-one (PubChem CID 84718143) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is 3-propan-2-yl-6,7-dihydro-4H-benzotriazol-5-one.

Molecular Properties

Compound Name3-propan-2-yl-6,7-dihydro-4H-benzotriazol-5-one
PubChem CID84718143
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Name3-propan-2-yl-6,7-dihydro-4H-benzotriazol-5-one
SMILESCC(C)n1nnc2c1CC(=O)CC2
InChIInChI=1S/C9H13N3O/c1-6(2)12-9-5-7(13)3-4-8(9)10-11-12/h6H,3-5H2,1-2H3
InChIKeyGTQDFYCTBIYKOF-UHFFFAOYSA-N
XLogP0.92
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-6,7-dihydro-4H-benzotriazol-5-one?
The IUPAC name of 3-propan-2-yl-6,7-dihydro-4H-benzotriazol-5-one (CID 84718143) is 3-propan-2-yl-6,7-dihydro-4H-benzotriazol-5-one.
What is the SMILES notation for 3-propan-2-yl-6,7-dihydro-4H-benzotriazol-5-one?
The canonical SMILES for 3-propan-2-yl-6,7-dihydro-4H-benzotriazol-5-one is CC(C)n1nnc2c1CC(=O)CC2.
What is the InChIKey of 3-propan-2-yl-6,7-dihydro-4H-benzotriazol-5-one?
The InChIKey is GTQDFYCTBIYKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O/c1-6(2)12-9-5-7(13)3-4-8(9)10-11-12/h6H,3-5H2,1-2H3.
What are the key properties of 3-propan-2-yl-6,7-dihydro-4H-benzotriazol-5-one?
3-propan-2-yl-6,7-dihydro-4H-benzotriazol-5-one has a molecular weight of 179.22 g/mol, XLogP of 0.92, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-6,7-dihydro-4H-benzotriazol-5-one is sourced from PubChem (CID 84718143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).