N-(2-phenoxyethyl)-1H-1,2,4-triazole-5-carboxamide

C11H12N4O2 — CID 2229845

IUPACN-(2-phenoxyethyl)-1H-1,2,4-triazole-5-carboxamide
SMILESO=C(NCCOc1ccccc1)c1ncn[nH]1
InChIInChI=1S/C11H12N4O2/c16-11(10-13-8-14-15-10)12-6-7-17-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,12,16)(H,13,14,15)
InChIKeyZINLFCBRSAHZFK-UHFFFAOYSA-N
MW232.24 g/mol
LogP0.61
Rot. Bonds5

About N-(2-phenoxyethyl)-1H-1,2,4-triazole-5-carboxamide

N-(2-phenoxyethyl)-1H-1,2,4-triazole-5-carboxamide (PubChem CID 2229845) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is N-(2-phenoxyethyl)-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-phenoxyethyl)-1H-1,2,4-triazole-5-carboxamide
PubChem CID2229845
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC NameN-(2-phenoxyethyl)-1H-1,2,4-triazole-5-carboxamide
SMILESO=C(NCCOc1ccccc1)c1ncn[nH]1
InChIInChI=1S/C11H12N4O2/c16-11(10-13-8-14-15-10)12-6-7-17-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,12,16)(H,13,14,15)
InChIKeyZINLFCBRSAHZFK-UHFFFAOYSA-N
XLogP0.61
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-phenoxyethyl)-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-(2-phenoxyethyl)-1H-1,2,4-triazole-5-carboxamide (CID 2229845) is N-(2-phenoxyethyl)-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-(2-phenoxyethyl)-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-(2-phenoxyethyl)-1H-1,2,4-triazole-5-carboxamide is O=C(NCCOc1ccccc1)c1ncn[nH]1.
What is the InChIKey of N-(2-phenoxyethyl)-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is ZINLFCBRSAHZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c16-11(10-13-8-14-15-10)12-6-7-17-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,12,16)(H,13,14,15).
What are the key properties of N-(2-phenoxyethyl)-1H-1,2,4-triazole-5-carboxamide?
N-(2-phenoxyethyl)-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 232.24 g/mol, XLogP of 0.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenoxyethyl)-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 2229845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).