1-oxido-1-pentyl-4,5-dihydrotriazol-1-ium

C7H15N3O — CID 87270022

IUPAC1-oxido-1-pentyl-4,5-dihydrotriazol-1-ium
SMILESCCCCC[N+]1([O-])CCN=N1
InChIInChI=1S/C7H15N3O/c1-2-3-4-6-10(11)7-5-8-9-10/h2-7H2,1H3
InChIKeyWKPMHSYMOWOTSB-UHFFFAOYSA-N
MW157.22 g/mol
LogP1.87
Rot. Bonds4

About 1-oxido-1-pentyl-4,5-dihydrotriazol-1-ium

1-oxido-1-pentyl-4,5-dihydrotriazol-1-ium (PubChem CID 87270022) has the molecular formula C7H15N3O and a molecular weight of 157.22 g/mol. Its IUPAC name is 1-oxido-1-pentyl-4,5-dihydrotriazol-1-ium.

Molecular Properties

Compound Name1-oxido-1-pentyl-4,5-dihydrotriazol-1-ium
PubChem CID87270022
Molecular FormulaC7H15N3O
Molecular Weight157.22 g/mol
Exact Mass157.12
IUPAC Name1-oxido-1-pentyl-4,5-dihydrotriazol-1-ium
SMILESCCCCC[N+]1([O-])CCN=N1
InChIInChI=1S/C7H15N3O/c1-2-3-4-6-10(11)7-5-8-9-10/h2-7H2,1H3
InChIKeyWKPMHSYMOWOTSB-UHFFFAOYSA-N
XLogP1.87
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.22
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1-oxido-1-pentyl-4,5-dihydrotriazol-1-ium 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 1-oxido-1-pentyl-4,5-dihydrotriazol-1-ium?
The IUPAC name of 1-oxido-1-pentyl-4,5-dihydrotriazol-1-ium (CID 87270022) is 1-oxido-1-pentyl-4,5-dihydrotriazol-1-ium.
What is the SMILES notation for 1-oxido-1-pentyl-4,5-dihydrotriazol-1-ium?
The canonical SMILES for 1-oxido-1-pentyl-4,5-dihydrotriazol-1-ium is CCCCC[N+]1([O-])CCN=N1.
What is the InChIKey of 1-oxido-1-pentyl-4,5-dihydrotriazol-1-ium?
The InChIKey is WKPMHSYMOWOTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3O/c1-2-3-4-6-10(11)7-5-8-9-10/h2-7H2,1H3.
What are the key properties of 1-oxido-1-pentyl-4,5-dihydrotriazol-1-ium?
1-oxido-1-pentyl-4,5-dihydrotriazol-1-ium has a molecular weight of 157.22 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-1-pentyl-4,5-dihydrotriazol-1-ium is sourced from PubChem (CID 87270022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).