3-prop-2-enyltriazol-3-ium-1-amine nitrate

C5H9N5O3 — CID 68828332

IUPAC3-prop-2-enyltriazol-3-ium-1-amine nitrate
SMILESC=CC[n+]1ccn(N)n1.O=[N+]([O-])[O-]
InChIInChI=1S/C5H9N4.NO3/c1-2-3-8-4-5-9(6)7-8;2-1(3)4/h2,4-5H,1,3H2,(H2,6,7);/q+1;-1
InChIKeyWRRINTWIMLKCRZ-UHFFFAOYSA-N
MW187.16 g/mol
LogP-1.17
Rot. Bonds2

About 3-prop-2-enyltriazol-3-ium-1-amine nitrate

3-prop-2-enyltriazol-3-ium-1-amine nitrate (PubChem CID 68828332) has the molecular formula C5H9N5O3 and a molecular weight of 187.16 g/mol. Its IUPAC name is 3-prop-2-enyltriazol-3-ium-1-amine nitrate.

Molecular Properties

Compound Name3-prop-2-enyltriazol-3-ium-1-amine nitrate
PubChem CID68828332
Molecular FormulaC5H9N5O3
Molecular Weight187.16 g/mol
Exact Mass187.07
IUPAC Name3-prop-2-enyltriazol-3-ium-1-amine nitrate
SMILESC=CC[n+]1ccn(N)n1.O=[N+]([O-])[O-]
InChIInChI=1S/C5H9N4.NO3/c1-2-3-8-4-5-9(6)7-8;2-1(3)4/h2,4-5H,1,3H2,(H2,6,7);/q+1;-1
InChIKeyWRRINTWIMLKCRZ-UHFFFAOYSA-N
XLogP-1.17
TPSA113.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.16
LogP ≤ 5-1.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-prop-2-enyltriazol-3-ium-1-amine nitrate 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 3-prop-2-enyltriazol-3-ium-1-amine nitrate?
The IUPAC name of 3-prop-2-enyltriazol-3-ium-1-amine nitrate (CID 68828332) is 3-prop-2-enyltriazol-3-ium-1-amine nitrate.
What is the SMILES notation for 3-prop-2-enyltriazol-3-ium-1-amine nitrate?
The canonical SMILES for 3-prop-2-enyltriazol-3-ium-1-amine nitrate is C=CC[n+]1ccn(N)n1.O=[N+]([O-])[O-].
What is the InChIKey of 3-prop-2-enyltriazol-3-ium-1-amine nitrate?
The InChIKey is WRRINTWIMLKCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N4.NO3/c1-2-3-8-4-5-9(6)7-8;2-1(3)4/h2,4-5H,1,3H2,(H2,6,7);/q+1;-1.
What are the key properties of 3-prop-2-enyltriazol-3-ium-1-amine nitrate?
3-prop-2-enyltriazol-3-ium-1-amine nitrate has a molecular weight of 187.16 g/mol, XLogP of -1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enyltriazol-3-ium-1-amine nitrate is sourced from PubChem (CID 68828332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).