(7Z)-1H-1,3,6-triazocin-2-one

C5H5N3O — CID 67732752

IUPAC(7Z)-1H-1,3,6-triazocin-2-one
SMILESO=C1N=C/C=N\C=C/N1
InChIInChI=1S/C5H5N3O/c9-5-7-3-1-6-2-4-8-5/h1-4H,(H,7,8,9)
InChIKeyJFQJOUHGZLMCAX-UHFFFAOYSA-N
MW123.11 g/mol
LogP0.32
Rot. Bonds

About (7Z)-1H-1,3,6-triazocin-2-one

(7Z)-1H-1,3,6-triazocin-2-one (PubChem CID 67732752) has the molecular formula C5H5N3O and a molecular weight of 123.11 g/mol. Its IUPAC name is (7Z)-1H-1,3,6-triazocin-2-one.

Molecular Properties

Compound Name(7Z)-1H-1,3,6-triazocin-2-one
PubChem CID67732752
Molecular FormulaC5H5N3O
Molecular Weight123.11 g/mol
Exact Mass123.04
IUPAC Name(7Z)-1H-1,3,6-triazocin-2-one
SMILESO=C1N=C/C=N\C=C/N1
InChIInChI=1S/C5H5N3O/c9-5-7-3-1-6-2-4-8-5/h1-4H,(H,7,8,9)
InChIKeyJFQJOUHGZLMCAX-UHFFFAOYSA-N
XLogP0.32
TPSA53.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.11
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (7Z)-1H-1,3,6-triazocin-2-one?
The IUPAC name of (7Z)-1H-1,3,6-triazocin-2-one (CID 67732752) is (7Z)-1H-1,3,6-triazocin-2-one.
What is the SMILES notation for (7Z)-1H-1,3,6-triazocin-2-one?
The canonical SMILES for (7Z)-1H-1,3,6-triazocin-2-one is O=C1N=C/C=N\C=C/N1.
What is the InChIKey of (7Z)-1H-1,3,6-triazocin-2-one?
The InChIKey is JFQJOUHGZLMCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3O/c9-5-7-3-1-6-2-4-8-5/h1-4H,(H,7,8,9).
What are the key properties of (7Z)-1H-1,3,6-triazocin-2-one?
(7Z)-1H-1,3,6-triazocin-2-one has a molecular weight of 123.11 g/mol, XLogP of 0.32, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-1H-1,3,6-triazocin-2-one is sourced from PubChem (CID 67732752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).