N-[(4-ethylphenyl)methyl]-3-[1-(3-fluorophenyl)triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide

C20H17FN6O2 — CID 53170381

IUPACN-[(4-ethylphenyl)methyl]-3-[1-(3-fluorophenyl)triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide
SMILESCCc1ccc(CNC(=O)c2nc(-c3cn(-c4cccc(F)c4)nn3)no2)cc1
InChIInChI=1S/C20H17FN6O2/c1-2-13-6-8-14(9-7-13)11-22-19(28)20-23-18(25-29-20)17-12-27(26-24-17)16-5-3-4-15(21)10-16/h3-10,12H,2,11H2,1H3,(H,22,28)
InChIKeyVWHMKILKYJYNPF-UHFFFAOYSA-N
MW392.39 g/mol
LogP2.95
Rot. Bonds6

About N-[(4-ethylphenyl)methyl]-3-[1-(3-fluorophenyl)triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide

N-[(4-ethylphenyl)methyl]-3-[1-(3-fluorophenyl)triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 53170381) has the molecular formula C20H17FN6O2 and a molecular weight of 392.39 g/mol. Its IUPAC name is N-[(4-ethylphenyl)methyl]-3-[1-(3-fluorophenyl)triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-ethylphenyl)methyl]-3-[1-(3-fluorophenyl)triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID53170381
Molecular FormulaC20H17FN6O2
Molecular Weight392.39 g/mol
Exact Mass392.14
IUPAC NameN-[(4-ethylphenyl)methyl]-3-[1-(3-fluorophenyl)triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide
SMILESCCc1ccc(CNC(=O)c2nc(-c3cn(-c4cccc(F)c4)nn3)no2)cc1
InChIInChI=1S/C20H17FN6O2/c1-2-13-6-8-14(9-7-13)11-22-19(28)20-23-18(25-29-20)17-12-27(26-24-17)16-5-3-4-15(21)10-16/h3-10,12H,2,11H2,1H3,(H,22,28)
InChIKeyVWHMKILKYJYNPF-UHFFFAOYSA-N
XLogP2.95
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylphenyl)methyl]-3-[1-(3-fluorophenyl)triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-[(4-ethylphenyl)methyl]-3-[1-(3-fluorophenyl)triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide (CID 53170381) is N-[(4-ethylphenyl)methyl]-3-[1-(3-fluorophenyl)triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-[(4-ethylphenyl)methyl]-3-[1-(3-fluorophenyl)triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-[(4-ethylphenyl)methyl]-3-[1-(3-fluorophenyl)triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide is CCc1ccc(CNC(=O)c2nc(-c3cn(-c4cccc(F)c4)nn3)no2)cc1.
What is the InChIKey of N-[(4-ethylphenyl)methyl]-3-[1-(3-fluorophenyl)triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is VWHMKILKYJYNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN6O2/c1-2-13-6-8-14(9-7-13)11-22-19(28)20-23-18(25-29-20)17-12-27(26-24-17)16-5-3-4-15(21)10-16/h3-10,12H,2,11H2,1H3,(H,22,28).
What are the key properties of N-[(4-ethylphenyl)methyl]-3-[1-(3-fluorophenyl)triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide?
N-[(4-ethylphenyl)methyl]-3-[1-(3-fluorophenyl)triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 392.39 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylphenyl)methyl]-3-[1-(3-fluorophenyl)triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 53170381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).