N-[1-(4-ethylphenyl)ethyl]-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propanamide

C17H20N6O2 — CID 51101133

IUPACN-[1-(4-ethylphenyl)ethyl]-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propanamide
SMILESCCc1ccc(C(C)NC(=O)CCc2nc(-c3ncn[nH]3)no2)cc1
InChIInChI=1S/C17H20N6O2/c1-3-12-4-6-13(7-5-12)11(2)20-14(24)8-9-15-21-17(23-25-15)16-18-10-19-22-16/h4-7,10-11H,3,8-9H2,1-2H3,(H,20,24)(H,18,19,22)
InChIKeyGJGKREMRKIMFHD-UHFFFAOYSA-N
MW340.39 g/mol
LogP2.23
Rot. Bonds7

About N-[1-(4-ethylphenyl)ethyl]-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propanamide

N-[1-(4-ethylphenyl)ethyl]-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propanamide (PubChem CID 51101133) has the molecular formula C17H20N6O2 and a molecular weight of 340.39 g/mol. Its IUPAC name is N-[1-(4-ethylphenyl)ethyl]-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propanamide.

Molecular Properties

Compound NameN-[1-(4-ethylphenyl)ethyl]-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propanamide
PubChem CID51101133
Molecular FormulaC17H20N6O2
Molecular Weight340.39 g/mol
Exact Mass340.16
IUPAC NameN-[1-(4-ethylphenyl)ethyl]-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propanamide
SMILESCCc1ccc(C(C)NC(=O)CCc2nc(-c3ncn[nH]3)no2)cc1
InChIInChI=1S/C17H20N6O2/c1-3-12-4-6-13(7-5-12)11(2)20-14(24)8-9-15-21-17(23-25-15)16-18-10-19-22-16/h4-7,10-11H,3,8-9H2,1-2H3,(H,20,24)(H,18,19,22)
InChIKeyGJGKREMRKIMFHD-UHFFFAOYSA-N
XLogP2.23
TPSA109.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-ethylphenyl)ethyl]-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propanamide?
The IUPAC name of N-[1-(4-ethylphenyl)ethyl]-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propanamide (CID 51101133) is N-[1-(4-ethylphenyl)ethyl]-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propanamide.
What is the SMILES notation for N-[1-(4-ethylphenyl)ethyl]-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propanamide?
The canonical SMILES for N-[1-(4-ethylphenyl)ethyl]-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propanamide is CCc1ccc(C(C)NC(=O)CCc2nc(-c3ncn[nH]3)no2)cc1.
What is the InChIKey of N-[1-(4-ethylphenyl)ethyl]-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propanamide?
The InChIKey is GJGKREMRKIMFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2/c1-3-12-4-6-13(7-5-12)11(2)20-14(24)8-9-15-21-17(23-25-15)16-18-10-19-22-16/h4-7,10-11H,3,8-9H2,1-2H3,(H,20,24)(H,18,19,22).
What are the key properties of N-[1-(4-ethylphenyl)ethyl]-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propanamide?
N-[1-(4-ethylphenyl)ethyl]-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propanamide has a molecular weight of 340.39 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-ethylphenyl)ethyl]-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propanamide is sourced from PubChem (CID 51101133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).