N-[2-(4-chlorophenoxy)ethyl]-2-(3-cyano-1,2,4-triazol-4-yl)acetamide

C13H12ClN5O2 — CID 51264015

IUPACN-[2-(4-chlorophenoxy)ethyl]-2-(3-cyano-1,2,4-triazol-4-yl)acetamide
SMILESN#Cc1nncn1CC(=O)NCCOc1ccc(Cl)cc1
InChIInChI=1S/C13H12ClN5O2/c14-10-1-3-11(4-2-10)21-6-5-16-13(20)8-19-9-17-18-12(19)7-15/h1-4,9H,5-6,8H2,(H,16,20)
InChIKeyGIVKZYCQZOFJOV-UHFFFAOYSA-N
MW305.73 g/mol
LogP1.00
Rot. Bonds6

About N-[2-(4-chlorophenoxy)ethyl]-2-(3-cyano-1,2,4-triazol-4-yl)acetamide

N-[2-(4-chlorophenoxy)ethyl]-2-(3-cyano-1,2,4-triazol-4-yl)acetamide (PubChem CID 51264015) has the molecular formula C13H12ClN5O2 and a molecular weight of 305.73 g/mol. Its IUPAC name is N-[2-(4-chlorophenoxy)ethyl]-2-(3-cyano-1,2,4-triazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenoxy)ethyl]-2-(3-cyano-1,2,4-triazol-4-yl)acetamide
PubChem CID51264015
Molecular FormulaC13H12ClN5O2
Molecular Weight305.73 g/mol
Exact Mass305.07
IUPAC NameN-[2-(4-chlorophenoxy)ethyl]-2-(3-cyano-1,2,4-triazol-4-yl)acetamide
SMILESN#Cc1nncn1CC(=O)NCCOc1ccc(Cl)cc1
InChIInChI=1S/C13H12ClN5O2/c14-10-1-3-11(4-2-10)21-6-5-16-13(20)8-19-9-17-18-12(19)7-15/h1-4,9H,5-6,8H2,(H,16,20)
InChIKeyGIVKZYCQZOFJOV-UHFFFAOYSA-N
XLogP1.00
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.73
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[2-(4-chlorophenoxy)ethyl]butanamide
CID 82109522
N-[2-(4-chlorophenoxy)ethyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 40749903
N-[2-(4-chlorophenoxy)ethyl]-2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide
CID 134007085
N-(3-chloro-2-methylphenyl)-2-(3-cyano-1,2,4-triazol-4-yl)acetamide
CID 47120491
N-[2-(4-chlorophenoxy)ethyl]-2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetamide
CID 46665438
2-(3-cyano-1,2,4-triazol-4-yl)-N-(cyclohexylcarbamoyl)acetamide
CID 47120538
4-amino-N-[2-(4-chlorophenoxy)ethyl]butanamide;hydrochloride
CID 119271547
N-[2-(4-chlorophenoxy)ethyl]-4-phenoxybutanamide
CID 94868069
2-chloro-N-[2-[4-(cyanomethyl)phenoxy]ethyl]acetamide
CID 146086113
N-[2-(4-chlorophenoxy)ethyl]-2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetamide
CID 3546380
[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 8510584
(3S,4S)-1-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122120902

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenoxy)ethyl]-2-(3-cyano-1,2,4-triazol-4-yl)acetamide?
The IUPAC name of N-[2-(4-chlorophenoxy)ethyl]-2-(3-cyano-1,2,4-triazol-4-yl)acetamide (CID 51264015) is N-[2-(4-chlorophenoxy)ethyl]-2-(3-cyano-1,2,4-triazol-4-yl)acetamide.
What is the SMILES notation for N-[2-(4-chlorophenoxy)ethyl]-2-(3-cyano-1,2,4-triazol-4-yl)acetamide?
The canonical SMILES for N-[2-(4-chlorophenoxy)ethyl]-2-(3-cyano-1,2,4-triazol-4-yl)acetamide is N#Cc1nncn1CC(=O)NCCOc1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenoxy)ethyl]-2-(3-cyano-1,2,4-triazol-4-yl)acetamide?
The InChIKey is GIVKZYCQZOFJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5O2/c14-10-1-3-11(4-2-10)21-6-5-16-13(20)8-19-9-17-18-12(19)7-15/h1-4,9H,5-6,8H2,(H,16,20).
What are the key properties of N-[2-(4-chlorophenoxy)ethyl]-2-(3-cyano-1,2,4-triazol-4-yl)acetamide?
N-[2-(4-chlorophenoxy)ethyl]-2-(3-cyano-1,2,4-triazol-4-yl)acetamide has a molecular weight of 305.73 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenoxy)ethyl]-2-(3-cyano-1,2,4-triazol-4-yl)acetamide is sourced from PubChem (CID 51264015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).