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

C13H15ClN4O2 — CID 47036477

IUPACN-[2-(3-chlorophenoxy)ethyl]-3-(1,2,4-triazol-1-yl)propanamide
SMILESO=C(CCn1cncn1)NCCOc1cccc(Cl)c1
InChIInChI=1S/C13H15ClN4O2/c14-11-2-1-3-12(8-11)20-7-5-16-13(19)4-6-18-10-15-9-17-18/h1-3,8-10H,4-7H2,(H,16,19)
InChIKeyQGWDRGGQKZHWFG-UHFFFAOYSA-N
MW294.74 g/mol
LogP1.52
Rot. Bonds7

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

N-[2-(3-chlorophenoxy)ethyl]-3-(1,2,4-triazol-1-yl)propanamide (PubChem CID 47036477) has the molecular formula C13H15ClN4O2 and a molecular weight of 294.74 g/mol. Its IUPAC name is N-[2-(3-chlorophenoxy)ethyl]-3-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenoxy)ethyl]-3-(1,2,4-triazol-1-yl)propanamide
PubChem CID47036477
Molecular FormulaC13H15ClN4O2
Molecular Weight294.74 g/mol
Exact Mass294.09
IUPAC NameN-[2-(3-chlorophenoxy)ethyl]-3-(1,2,4-triazol-1-yl)propanamide
SMILESO=C(CCn1cncn1)NCCOc1cccc(Cl)c1
InChIInChI=1S/C13H15ClN4O2/c14-11-2-1-3-12(8-11)20-7-5-16-13(19)4-6-18-10-15-9-17-18/h1-3,8-10H,4-7H2,(H,16,19)
InChIKeyQGWDRGGQKZHWFG-UHFFFAOYSA-N
XLogP1.52
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-chlorophenoxy)ethyl]-3-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of N-[2-(3-chlorophenoxy)ethyl]-3-(1,2,4-triazol-1-yl)propanamide (CID 47036477) is N-[2-(3-chlorophenoxy)ethyl]-3-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for N-[2-(3-chlorophenoxy)ethyl]-3-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for N-[2-(3-chlorophenoxy)ethyl]-3-(1,2,4-triazol-1-yl)propanamide is O=C(CCn1cncn1)NCCOc1cccc(Cl)c1.
What is the InChIKey of N-[2-(3-chlorophenoxy)ethyl]-3-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is QGWDRGGQKZHWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O2/c14-11-2-1-3-12(8-11)20-7-5-16-13(19)4-6-18-10-15-9-17-18/h1-3,8-10H,4-7H2,(H,16,19).
What are the key properties of N-[2-(3-chlorophenoxy)ethyl]-3-(1,2,4-triazol-1-yl)propanamide?
N-[2-(3-chlorophenoxy)ethyl]-3-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 294.74 g/mol, XLogP of 1.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenoxy)ethyl]-3-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 47036477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).