1-prop-2-enyl-1,2,4-triazol-4-ium-4-amine perchlorate

C5H9ClN4O4 — CID 87441916

IUPAC1-prop-2-enyl-1,2,4-triazol-4-ium-4-amine perchlorate
SMILESC=CCn1c[n+](N)cn1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C5H9N4.ClHO4/c1-2-3-9-5-8(6)4-7-9;2-1(3,4)5/h2,4-5H,1,3,6H2;(H,2,3,4,5)/q+1;/p-1
InChIKeyZWSHBGPTFPANKV-UHFFFAOYSA-M
MW224.60 g/mol
LogP-5.69
Rot. Bonds2

About 1-prop-2-enyl-1,2,4-triazol-4-ium-4-amine perchlorate

1-prop-2-enyl-1,2,4-triazol-4-ium-4-amine perchlorate (PubChem CID 87441916) has the molecular formula C5H9ClN4O4 and a molecular weight of 224.60 g/mol. Its IUPAC name is 1-prop-2-enyl-1,2,4-triazol-4-ium-4-amine perchlorate.

Molecular Properties

Compound Name1-prop-2-enyl-1,2,4-triazol-4-ium-4-amine perchlorate
PubChem CID87441916
Molecular FormulaC5H9ClN4O4
Molecular Weight224.60 g/mol
Exact Mass224.03
IUPAC Name1-prop-2-enyl-1,2,4-triazol-4-ium-4-amine perchlorate
SMILESC=CCn1c[n+](N)cn1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C5H9N4.ClHO4/c1-2-3-9-5-8(6)4-7-9;2-1(3,4)5/h2,4-5H,1,3,6H2;(H,2,3,4,5)/q+1;/p-1
InChIKeyZWSHBGPTFPANKV-UHFFFAOYSA-M
XLogP-5.69
TPSA139.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.60
LogP ≤ 5-5.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enyl-1,2,4-triazol-4-ium-4-amine perchlorate?
The IUPAC name of 1-prop-2-enyl-1,2,4-triazol-4-ium-4-amine perchlorate (CID 87441916) is 1-prop-2-enyl-1,2,4-triazol-4-ium-4-amine perchlorate.
What is the SMILES notation for 1-prop-2-enyl-1,2,4-triazol-4-ium-4-amine perchlorate?
The canonical SMILES for 1-prop-2-enyl-1,2,4-triazol-4-ium-4-amine perchlorate is C=CCn1c[n+](N)cn1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 1-prop-2-enyl-1,2,4-triazol-4-ium-4-amine perchlorate?
The InChIKey is ZWSHBGPTFPANKV-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H9N4.ClHO4/c1-2-3-9-5-8(6)4-7-9;2-1(3,4)5/h2,4-5H,1,3,6H2;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 1-prop-2-enyl-1,2,4-triazol-4-ium-4-amine perchlorate?
1-prop-2-enyl-1,2,4-triazol-4-ium-4-amine perchlorate has a molecular weight of 224.60 g/mol, XLogP of -5.69, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enyl-1,2,4-triazol-4-ium-4-amine perchlorate is sourced from PubChem (CID 87441916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).