nitrocyanamide;1-prop-2-enyl-1,2,4-triazol-4-ium-4-amine

C6H10N7O2+ — CID 87441938

IUPACnitrocyanamide;1-prop-2-enyl-1,2,4-triazol-4-ium-4-amine
SMILESC=CCn1c[n+](N)cn1.N#CN[N+](=O)[O-]
InChIInChI=1S/C5H9N4.CHN3O2/c1-2-3-9-5-8(6)4-7-9;2-1-3-4(5)6/h2,4-5H,1,3,6H2;3H/q+1;
InChIKeyVNUNMYCPYISKCX-UHFFFAOYSA-N
MW212.19 g/mol
LogP-1.68
Rot. Bonds3

About nitrocyanamide;1-prop-2-enyl-1,2,4-triazol-4-ium-4-amine

nitrocyanamide;1-prop-2-enyl-1,2,4-triazol-4-ium-4-amine (PubChem CID 87441938) has the molecular formula C6H10N7O2+ and a molecular weight of 212.19 g/mol. Its IUPAC name is nitrocyanamide;1-prop-2-enyl-1,2,4-triazol-4-ium-4-amine.

Molecular Properties

Compound Namenitrocyanamide;1-prop-2-enyl-1,2,4-triazol-4-ium-4-amine
PubChem CID87441938
Molecular FormulaC6H10N7O2+
Molecular Weight212.19 g/mol
Exact Mass212.09
IUPAC Namenitrocyanamide;1-prop-2-enyl-1,2,4-triazol-4-ium-4-amine
SMILESC=CCn1c[n+](N)cn1.N#CN[N+](=O)[O-]
InChIInChI=1S/C5H9N4.CHN3O2/c1-2-3-9-5-8(6)4-7-9;2-1-3-4(5)6/h2,4-5H,1,3,6H2;3H/q+1;
InChIKeyVNUNMYCPYISKCX-UHFFFAOYSA-N
XLogP-1.68
TPSA126.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.19
LogP ≤ 5-1.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of nitrocyanamide;1-prop-2-enyl-1,2,4-triazol-4-ium-4-amine?
The IUPAC name of nitrocyanamide;1-prop-2-enyl-1,2,4-triazol-4-ium-4-amine (CID 87441938) is nitrocyanamide;1-prop-2-enyl-1,2,4-triazol-4-ium-4-amine.
What is the SMILES notation for nitrocyanamide;1-prop-2-enyl-1,2,4-triazol-4-ium-4-amine?
The canonical SMILES for nitrocyanamide;1-prop-2-enyl-1,2,4-triazol-4-ium-4-amine is C=CCn1c[n+](N)cn1.N#CN[N+](=O)[O-].
What is the InChIKey of nitrocyanamide;1-prop-2-enyl-1,2,4-triazol-4-ium-4-amine?
The InChIKey is VNUNMYCPYISKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N4.CHN3O2/c1-2-3-9-5-8(6)4-7-9;2-1-3-4(5)6/h2,4-5H,1,3,6H2;3H/q+1;.
What are the key properties of nitrocyanamide;1-prop-2-enyl-1,2,4-triazol-4-ium-4-amine?
nitrocyanamide;1-prop-2-enyl-1,2,4-triazol-4-ium-4-amine has a molecular weight of 212.19 g/mol, XLogP of -1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for nitrocyanamide;1-prop-2-enyl-1,2,4-triazol-4-ium-4-amine is sourced from PubChem (CID 87441938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).