N-[[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]amino]-2-cyanoacetamide

C7H9N7O — CID 2766520

IUPACN-[[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]amino]-2-cyanoacetamide
SMILESN#CCC(=O)NN=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)
InChIKeyJUSMEOYACOKLPX-UHFFFAOYSA-N
MW207.20 g/mol
LogP-1.42
Rot. Bonds4

About N-[[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]amino]-2-cyanoacetamide

N-[[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]amino]-2-cyanoacetamide (PubChem CID 2766520) has the molecular formula C7H9N7O and a molecular weight of 207.20 g/mol. Its IUPAC name is N-[[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]amino]-2-cyanoacetamide.

Molecular Properties

Compound NameN-[[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]amino]-2-cyanoacetamide
PubChem CID2766520
Molecular FormulaC7H9N7O
Molecular Weight207.20 g/mol
Exact Mass207.09
IUPAC NameN-[[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]amino]-2-cyanoacetamide
SMILESN#CCC(=O)NN=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)
InChIKeyJUSMEOYACOKLPX-UHFFFAOYSA-N
XLogP-1.42
TPSA121.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.20
LogP ≤ 5-1.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-[[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]amino]-2-cyanoacetamide?
The IUPAC name of N-[[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]amino]-2-cyanoacetamide (CID 2766520) is N-[[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]amino]-2-cyanoacetamide.
What is the SMILES notation for N-[[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]amino]-2-cyanoacetamide?
The canonical SMILES for N-[[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]amino]-2-cyanoacetamide is N#CCC(=O)NN=C(N)Cn1cncn1.
What is the InChIKey of N-[[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]amino]-2-cyanoacetamide?
The InChIKey is JUSMEOYACOKLPX-UHFFFAOYSA-N. 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).
What are the key properties of N-[[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]amino]-2-cyanoacetamide?
N-[[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]amino]-2-cyanoacetamide has a molecular weight of 207.20 g/mol, XLogP of -1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]amino]-2-cyanoacetamide is sourced from PubChem (CID 2766520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).