[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]-[(2-cyanoacetyl)amino]azanium

C7H10N7O+ — CID 7081781

IUPAC[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]-[(2-cyanoacetyl)amino]azanium
SMILESN#CCC(=O)N[NH+]=C(N)Cn1cncn1
InChIInChI=1S/C7H9N7O/c8-2-1-7(15)13-12-6(9)3-14-5-10-4-11-14/h4-5H,1,3H2,(H2,9,12)(H,13,15)/p+1
InChIKeyJUSMEOYACOKLPX-UHFFFAOYSA-O
MW208.21 g/mol
LogP-3.34
Rot. Bonds4

About [1-amino-2-(1,2,4-triazol-1-yl)ethylidene]-[(2-cyanoacetyl)amino]azanium

[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]-[(2-cyanoacetyl)amino]azanium (PubChem CID 7081781) has the molecular formula C7H10N7O+ and a molecular weight of 208.21 g/mol. Its IUPAC name is [1-amino-2-(1,2,4-triazol-1-yl)ethylidene]-[(2-cyanoacetyl)amino]azanium.

Molecular Properties

Compound Name[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]-[(2-cyanoacetyl)amino]azanium
PubChem CID7081781
Molecular FormulaC7H10N7O+
Molecular Weight208.21 g/mol
Exact Mass208.09
IUPAC Name[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]-[(2-cyanoacetyl)amino]azanium
SMILESN#CCC(=O)N[NH+]=C(N)Cn1cncn1
InChIInChI=1S/C7H9N7O/c8-2-1-7(15)13-12-6(9)3-14-5-10-4-11-14/h4-5H,1,3H2,(H2,9,12)(H,13,15)/p+1
InChIKeyJUSMEOYACOKLPX-UHFFFAOYSA-O
XLogP-3.34
TPSA123.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 5-3.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-amino-2-(1,2,4-triazol-1-yl)ethylidene]-[(2-cyanoacetyl)amino]azanium?
The IUPAC name of [1-amino-2-(1,2,4-triazol-1-yl)ethylidene]-[(2-cyanoacetyl)amino]azanium (CID 7081781) is [1-amino-2-(1,2,4-triazol-1-yl)ethylidene]-[(2-cyanoacetyl)amino]azanium.
What is the SMILES notation for [1-amino-2-(1,2,4-triazol-1-yl)ethylidene]-[(2-cyanoacetyl)amino]azanium?
The canonical SMILES for [1-amino-2-(1,2,4-triazol-1-yl)ethylidene]-[(2-cyanoacetyl)amino]azanium is N#CCC(=O)N[NH+]=C(N)Cn1cncn1.
What is the InChIKey of [1-amino-2-(1,2,4-triazol-1-yl)ethylidene]-[(2-cyanoacetyl)amino]azanium?
The InChIKey is JUSMEOYACOKLPX-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H9N7O/c8-2-1-7(15)13-12-6(9)3-14-5-10-4-11-14/h4-5H,1,3H2,(H2,9,12)(H,13,15)/p+1.
What are the key properties of [1-amino-2-(1,2,4-triazol-1-yl)ethylidene]-[(2-cyanoacetyl)amino]azanium?
[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]-[(2-cyanoacetyl)amino]azanium has a molecular weight of 208.21 g/mol, XLogP of -3.34, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-2-(1,2,4-triazol-1-yl)ethylidene]-[(2-cyanoacetyl)amino]azanium is sourced from PubChem (CID 7081781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).