6-(4-aminotriazol-2-yl)hexan-2-one

C8H14N4O — CID 67367591

IUPAC6-(4-aminotriazol-2-yl)hexan-2-one
SMILESCC(=O)CCCCn1ncc(N)n1
InChIInChI=1S/C8H14N4O/c1-7(13)4-2-3-5-12-10-6-8(9)11-12/h6H,2-5H2,1H3,(H2,9,11)
InChIKeyROEFBMQSDVEDDW-UHFFFAOYSA-N
MW182.23 g/mol
LogP0.62
Rot. Bonds5

About 6-(4-aminotriazol-2-yl)hexan-2-one

6-(4-aminotriazol-2-yl)hexan-2-one (PubChem CID 67367591) has the molecular formula C8H14N4O and a molecular weight of 182.23 g/mol. Its IUPAC name is 6-(4-aminotriazol-2-yl)hexan-2-one.

Molecular Properties

Compound Name6-(4-aminotriazol-2-yl)hexan-2-one
PubChem CID67367591
Molecular FormulaC8H14N4O
Molecular Weight182.23 g/mol
Exact Mass182.12
IUPAC Name6-(4-aminotriazol-2-yl)hexan-2-one
SMILESCC(=O)CCCCn1ncc(N)n1
InChIInChI=1S/C8H14N4O/c1-7(13)4-2-3-5-12-10-6-8(9)11-12/h6H,2-5H2,1H3,(H2,9,11)
InChIKeyROEFBMQSDVEDDW-UHFFFAOYSA-N
XLogP0.62
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.23
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-(4-aminotriazol-2-yl)hexan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(4-aminotriazol-2-yl)hexan-2-one?
The IUPAC name of 6-(4-aminotriazol-2-yl)hexan-2-one (CID 67367591) is 6-(4-aminotriazol-2-yl)hexan-2-one.
What is the SMILES notation for 6-(4-aminotriazol-2-yl)hexan-2-one?
The canonical SMILES for 6-(4-aminotriazol-2-yl)hexan-2-one is CC(=O)CCCCn1ncc(N)n1.
What is the InChIKey of 6-(4-aminotriazol-2-yl)hexan-2-one?
The InChIKey is ROEFBMQSDVEDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O/c1-7(13)4-2-3-5-12-10-6-8(9)11-12/h6H,2-5H2,1H3,(H2,9,11).
What are the key properties of 6-(4-aminotriazol-2-yl)hexan-2-one?
6-(4-aminotriazol-2-yl)hexan-2-one has a molecular weight of 182.23 g/mol, XLogP of 0.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-aminotriazol-2-yl)hexan-2-one is sourced from PubChem (CID 67367591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).