6,8-dihydrotriazolo[1,5-a]azepin-7-one

C7H7N3O — CID 67425829

IUPAC6,8-dihydrotriazolo[1,5-a]azepin-7-one
SMILESO=C1CC=Cc2cnnn2C1
InChIInChI=1S/C7H7N3O/c11-7-3-1-2-6-4-8-9-10(6)5-7/h1-2,4H,3,5H2
InChIKeyRQCOXIKTUNPOQZ-UHFFFAOYSA-N
MW149.15 g/mol
LogP0.26
Rot. Bonds

About 6,8-dihydrotriazolo[1,5-a]azepin-7-one

6,8-dihydrotriazolo[1,5-a]azepin-7-one (PubChem CID 67425829) has the molecular formula C7H7N3O and a molecular weight of 149.15 g/mol. Its IUPAC name is 6,8-dihydrotriazolo[1,5-a]azepin-7-one.

Molecular Properties

Compound Name6,8-dihydrotriazolo[1,5-a]azepin-7-one
PubChem CID67425829
Molecular FormulaC7H7N3O
Molecular Weight149.15 g/mol
Exact Mass149.06
IUPAC Name6,8-dihydrotriazolo[1,5-a]azepin-7-one
SMILESO=C1CC=Cc2cnnn2C1
InChIInChI=1S/C7H7N3O/c11-7-3-1-2-6-4-8-9-10(6)5-7/h1-2,4H,3,5H2
InChIKeyRQCOXIKTUNPOQZ-UHFFFAOYSA-N
XLogP0.26
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.15
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,8-dihydrotriazolo[1,5-a]azepin-7-one?
The IUPAC name of 6,8-dihydrotriazolo[1,5-a]azepin-7-one (CID 67425829) is 6,8-dihydrotriazolo[1,5-a]azepin-7-one.
What is the SMILES notation for 6,8-dihydrotriazolo[1,5-a]azepin-7-one?
The canonical SMILES for 6,8-dihydrotriazolo[1,5-a]azepin-7-one is O=C1CC=Cc2cnnn2C1.
What is the InChIKey of 6,8-dihydrotriazolo[1,5-a]azepin-7-one?
The InChIKey is RQCOXIKTUNPOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O/c11-7-3-1-2-6-4-8-9-10(6)5-7/h1-2,4H,3,5H2.
What are the key properties of 6,8-dihydrotriazolo[1,5-a]azepin-7-one?
6,8-dihydrotriazolo[1,5-a]azepin-7-one has a molecular weight of 149.15 g/mol, XLogP of 0.26, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dihydrotriazolo[1,5-a]azepin-7-one is sourced from PubChem (CID 67425829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).