1-ethyl-6,7-dihydro-4H-benzotriazol-5-one

C8H11N3O — CID 84717038

IUPAC1-ethyl-6,7-dihydro-4H-benzotriazol-5-one
SMILESCCn1nnc2c1CCC(=O)C2
InChIInChI=1S/C8H11N3O/c1-2-11-8-4-3-6(12)5-7(8)9-10-11/h2-5H2,1H3
InChIKeyMMGBRCWDYYQITQ-UHFFFAOYSA-N
MW165.20 g/mol
LogP0.36
Rot. Bonds1

About 1-ethyl-6,7-dihydro-4H-benzotriazol-5-one

1-ethyl-6,7-dihydro-4H-benzotriazol-5-one (PubChem CID 84717038) has the molecular formula C8H11N3O and a molecular weight of 165.20 g/mol. Its IUPAC name is 1-ethyl-6,7-dihydro-4H-benzotriazol-5-one.

Molecular Properties

Compound Name1-ethyl-6,7-dihydro-4H-benzotriazol-5-one
PubChem CID84717038
Molecular FormulaC8H11N3O
Molecular Weight165.20 g/mol
Exact Mass165.09
IUPAC Name1-ethyl-6,7-dihydro-4H-benzotriazol-5-one
SMILESCCn1nnc2c1CCC(=O)C2
InChIInChI=1S/C8H11N3O/c1-2-11-8-4-3-6(12)5-7(8)9-10-11/h2-5H2,1H3
InChIKeyMMGBRCWDYYQITQ-UHFFFAOYSA-N
XLogP0.36
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.20
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6,7-dihydro-4H-benzotriazol-5-one?
The IUPAC name of 1-ethyl-6,7-dihydro-4H-benzotriazol-5-one (CID 84717038) is 1-ethyl-6,7-dihydro-4H-benzotriazol-5-one.
What is the SMILES notation for 1-ethyl-6,7-dihydro-4H-benzotriazol-5-one?
The canonical SMILES for 1-ethyl-6,7-dihydro-4H-benzotriazol-5-one is CCn1nnc2c1CCC(=O)C2.
What is the InChIKey of 1-ethyl-6,7-dihydro-4H-benzotriazol-5-one?
The InChIKey is MMGBRCWDYYQITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O/c1-2-11-8-4-3-6(12)5-7(8)9-10-11/h2-5H2,1H3.
What are the key properties of 1-ethyl-6,7-dihydro-4H-benzotriazol-5-one?
1-ethyl-6,7-dihydro-4H-benzotriazol-5-one has a molecular weight of 165.20 g/mol, XLogP of 0.36, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6,7-dihydro-4H-benzotriazol-5-one is sourced from PubChem (CID 84717038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).