N-[2-(2-chlorophenoxy)ethyl]-1H-1,2,4-triazole-5-carboxamide

C11H11ClN4O2 — CID 2200442

IUPACN-[2-(2-chlorophenoxy)ethyl]-1H-1,2,4-triazole-5-carboxamide
SMILESO=C(NCCOc1ccccc1Cl)c1ncn[nH]1
InChIInChI=1S/C11H11ClN4O2/c12-8-3-1-2-4-9(8)18-6-5-13-11(17)10-14-7-15-16-10/h1-4,7H,5-6H2,(H,13,17)(H,14,15,16)
InChIKeyXBLDWUTWKKXKER-UHFFFAOYSA-N
MW266.69 g/mol
LogP1.27
Rot. Bonds5

About N-[2-(2-chlorophenoxy)ethyl]-1H-1,2,4-triazole-5-carboxamide

N-[2-(2-chlorophenoxy)ethyl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 2200442) has the molecular formula C11H11ClN4O2 and a molecular weight of 266.69 g/mol. Its IUPAC name is N-[2-(2-chlorophenoxy)ethyl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(2-chlorophenoxy)ethyl]-1H-1,2,4-triazole-5-carboxamide
PubChem CID2200442
Molecular FormulaC11H11ClN4O2
Molecular Weight266.69 g/mol
Exact Mass266.06
IUPAC NameN-[2-(2-chlorophenoxy)ethyl]-1H-1,2,4-triazole-5-carboxamide
SMILESO=C(NCCOc1ccccc1Cl)c1ncn[nH]1
InChIInChI=1S/C11H11ClN4O2/c12-8-3-1-2-4-9(8)18-6-5-13-11(17)10-14-7-15-16-10/h1-4,7H,5-6H2,(H,13,17)(H,14,15,16)
InChIKeyXBLDWUTWKKXKER-UHFFFAOYSA-N
XLogP1.27
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.69
LogP ≤ 51.27
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-(2-chlorophenoxy)ethyl]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-[2-(2-chlorophenoxy)ethyl]-1H-1,2,4-triazole-5-carboxamide (CID 2200442) is N-[2-(2-chlorophenoxy)ethyl]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-[2-(2-chlorophenoxy)ethyl]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-[2-(2-chlorophenoxy)ethyl]-1H-1,2,4-triazole-5-carboxamide is O=C(NCCOc1ccccc1Cl)c1ncn[nH]1.
What is the InChIKey of N-[2-(2-chlorophenoxy)ethyl]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is XBLDWUTWKKXKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O2/c12-8-3-1-2-4-9(8)18-6-5-13-11(17)10-14-7-15-16-10/h1-4,7H,5-6H2,(H,13,17)(H,14,15,16).
What are the key properties of N-[2-(2-chlorophenoxy)ethyl]-1H-1,2,4-triazole-5-carboxamide?
N-[2-(2-chlorophenoxy)ethyl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 266.69 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chlorophenoxy)ethyl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 2200442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).