N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide

C22H19FN4O3 — CID 32577771

IUPACN-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide
SMILESCCn1cnnc1-c1cccc(NC(=O)c2ccc(COc3ccc(F)cc3)o2)c1
InChIInChI=1S/C22H19FN4O3/c1-2-27-14-24-26-21(27)15-4-3-5-17(12-15)25-22(28)20-11-10-19(30-20)13-29-18-8-6-16(23)7-9-18/h3-12,14H,2,13H2,1H3,(H,25,28)
InChIKeyBWXUQEWWXGAPHV-UHFFFAOYSA-N
MW406.42 g/mol
LogP4.53
Rot. Bonds7

About N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide

N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide (PubChem CID 32577771) has the molecular formula C22H19FN4O3 and a molecular weight of 406.42 g/mol. Its IUPAC name is N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide
PubChem CID32577771
Molecular FormulaC22H19FN4O3
Molecular Weight406.42 g/mol
Exact Mass406.14
IUPAC NameN-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide
SMILESCCn1cnnc1-c1cccc(NC(=O)c2ccc(COc3ccc(F)cc3)o2)c1
InChIInChI=1S/C22H19FN4O3/c1-2-27-14-24-26-21(27)15-4-3-5-17(12-15)25-22(28)20-11-10-19(30-20)13-29-18-8-6-16(23)7-9-18/h3-12,14H,2,13H2,1H3,(H,25,28)
InChIKeyBWXUQEWWXGAPHV-UHFFFAOYSA-N
XLogP4.53
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide?
The IUPAC name of N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide (CID 32577771) is N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide.
What is the SMILES notation for N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide?
The canonical SMILES for N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide is CCn1cnnc1-c1cccc(NC(=O)c2ccc(COc3ccc(F)cc3)o2)c1.
What is the InChIKey of N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide?
The InChIKey is BWXUQEWWXGAPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O3/c1-2-27-14-24-26-21(27)15-4-3-5-17(12-15)25-22(28)20-11-10-19(30-20)13-29-18-8-6-16(23)7-9-18/h3-12,14H,2,13H2,1H3,(H,25,28).
What are the key properties of N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide?
N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide has a molecular weight of 406.42 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 32577771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).