N-(2-azidoethyl)-2-(1,2,4-triazol-1-yl)propanamide

C7H11N7O — CID 55137342

IUPACN-(2-azidoethyl)-2-(1,2,4-triazol-1-yl)propanamide
SMILESCC(C(=O)NCCN=[N+]=[N-])n1cncn1
InChIInChI=1S/C7H11N7O/c1-6(14-5-9-4-12-14)7(15)10-2-3-11-13-8/h4-6H,2-3H2,1H3,(H,10,15)
InChIKeyQDJAPKNROWSGSN-UHFFFAOYSA-N
MW209.21 g/mol
LogP0.27
Rot. Bonds5

About N-(2-azidoethyl)-2-(1,2,4-triazol-1-yl)propanamide

N-(2-azidoethyl)-2-(1,2,4-triazol-1-yl)propanamide (PubChem CID 55137342) has the molecular formula C7H11N7O and a molecular weight of 209.21 g/mol. Its IUPAC name is N-(2-azidoethyl)-2-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(2-azidoethyl)-2-(1,2,4-triazol-1-yl)propanamide
PubChem CID55137342
Molecular FormulaC7H11N7O
Molecular Weight209.21 g/mol
Exact Mass209.10
IUPAC NameN-(2-azidoethyl)-2-(1,2,4-triazol-1-yl)propanamide
SMILESCC(C(=O)NCCN=[N+]=[N-])n1cncn1
InChIInChI=1S/C7H11N7O/c1-6(14-5-9-4-12-14)7(15)10-2-3-11-13-8/h4-6H,2-3H2,1H3,(H,10,15)
InChIKeyQDJAPKNROWSGSN-UHFFFAOYSA-N
XLogP0.27
TPSA108.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.21
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-azidoethyl)-2-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of N-(2-azidoethyl)-2-(1,2,4-triazol-1-yl)propanamide (CID 55137342) is N-(2-azidoethyl)-2-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for N-(2-azidoethyl)-2-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for N-(2-azidoethyl)-2-(1,2,4-triazol-1-yl)propanamide is CC(C(=O)NCCN=[N+]=[N-])n1cncn1.
What is the InChIKey of N-(2-azidoethyl)-2-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is QDJAPKNROWSGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N7O/c1-6(14-5-9-4-12-14)7(15)10-2-3-11-13-8/h4-6H,2-3H2,1H3,(H,10,15).
What are the key properties of N-(2-azidoethyl)-2-(1,2,4-triazol-1-yl)propanamide?
N-(2-azidoethyl)-2-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 209.21 g/mol, XLogP of 0.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-azidoethyl)-2-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 55137342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).