1-(1H-1,2,4-triazol-5-ylmethyl)azepane-2,7-dione

C9H12N4O2 — CID 60977442

IUPAC1-(1H-1,2,4-triazol-5-ylmethyl)azepane-2,7-dione
SMILESO=C1CCCCC(=O)N1Cc1ncn[nH]1
InChIInChI=1S/C9H12N4O2/c14-8-3-1-2-4-9(15)13(8)5-7-10-6-11-12-7/h6H,1-5H2,(H,10,11,12)
InChIKeyLCAXUCNFQXSOKS-UHFFFAOYSA-N
MW208.22 g/mol
LogP0.23
Rot. Bonds2

About 1-(1H-1,2,4-triazol-5-ylmethyl)azepane-2,7-dione

1-(1H-1,2,4-triazol-5-ylmethyl)azepane-2,7-dione (PubChem CID 60977442) has the molecular formula C9H12N4O2 and a molecular weight of 208.22 g/mol. Its IUPAC name is 1-(1H-1,2,4-triazol-5-ylmethyl)azepane-2,7-dione.

Molecular Properties

Compound Name1-(1H-1,2,4-triazol-5-ylmethyl)azepane-2,7-dione
PubChem CID60977442
Molecular FormulaC9H12N4O2
Molecular Weight208.22 g/mol
Exact Mass208.10
IUPAC Name1-(1H-1,2,4-triazol-5-ylmethyl)azepane-2,7-dione
SMILESO=C1CCCCC(=O)N1Cc1ncn[nH]1
InChIInChI=1S/C9H12N4O2/c14-8-3-1-2-4-9(15)13(8)5-7-10-6-11-12-7/h6H,1-5H2,(H,10,11,12)
InChIKeyLCAXUCNFQXSOKS-UHFFFAOYSA-N
XLogP0.23
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-1,2,4-triazol-5-ylmethyl)azepane-2,7-dione?
The IUPAC name of 1-(1H-1,2,4-triazol-5-ylmethyl)azepane-2,7-dione (CID 60977442) is 1-(1H-1,2,4-triazol-5-ylmethyl)azepane-2,7-dione.
What is the SMILES notation for 1-(1H-1,2,4-triazol-5-ylmethyl)azepane-2,7-dione?
The canonical SMILES for 1-(1H-1,2,4-triazol-5-ylmethyl)azepane-2,7-dione is O=C1CCCCC(=O)N1Cc1ncn[nH]1.
What is the InChIKey of 1-(1H-1,2,4-triazol-5-ylmethyl)azepane-2,7-dione?
The InChIKey is LCAXUCNFQXSOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O2/c14-8-3-1-2-4-9(15)13(8)5-7-10-6-11-12-7/h6H,1-5H2,(H,10,11,12).
What are the key properties of 1-(1H-1,2,4-triazol-5-ylmethyl)azepane-2,7-dione?
1-(1H-1,2,4-triazol-5-ylmethyl)azepane-2,7-dione has a molecular weight of 208.22 g/mol, XLogP of 0.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-1,2,4-triazol-5-ylmethyl)azepane-2,7-dione is sourced from PubChem (CID 60977442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).