N-[2-(2-fluorophenoxy)ethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide

C21H16F2N4O2S — CID 18289313

IUPACN-[2-(2-fluorophenoxy)ethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
SMILESO=C(NCCOc1ccccc1F)c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C21H16F2N4O2S/c22-14-7-9-15(10-8-14)27-20(18-6-3-13-30-18)25-19(26-27)21(28)24-11-12-29-17-5-2-1-4-16(17)23/h1-10,13H,11-12H2,(H,24,28)
InChIKeyCEUHHZSNCOKOEP-UHFFFAOYSA-N
MW426.45 g/mol
LogP4.08
Rot. Bonds7

About N-[2-(2-fluorophenoxy)ethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide

N-[2-(2-fluorophenoxy)ethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide (PubChem CID 18289313) has the molecular formula C21H16F2N4O2S and a molecular weight of 426.45 g/mol. Its IUPAC name is N-[2-(2-fluorophenoxy)ethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(2-fluorophenoxy)ethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
PubChem CID18289313
Molecular FormulaC21H16F2N4O2S
Molecular Weight426.45 g/mol
Exact Mass426.10
IUPAC NameN-[2-(2-fluorophenoxy)ethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
SMILESO=C(NCCOc1ccccc1F)c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C21H16F2N4O2S/c22-14-7-9-15(10-8-14)27-20(18-6-3-13-30-18)25-19(26-27)21(28)24-11-12-29-17-5-2-1-4-16(17)23/h1-10,13H,11-12H2,(H,24,28)
InChIKeyCEUHHZSNCOKOEP-UHFFFAOYSA-N
XLogP4.08
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 54.08
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

N-(2-fluorophenyl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 41466857
N-[2-[di(propan-2-yl)amino]ethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 18269386
N-[2-(ethylamino)-2-oxoethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 18145886
1-(4-fluorophenyl)-N-[2-(2-methoxyphenoxy)ethyl]-N-methyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55897083
methyl 2-[[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]amino]-2-phenylacetate
CID 60610067
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 46509703
N-[4-(3-amino-3-oxopropoxy)phenyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55727870
N-[2-(2-fluorophenoxy)ethyl]-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 18228769
N-(4-acetamidocyclohexyl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 154805770
N-(4-ethylsulfonylphenyl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 30901784
N-cyclopentyl-N-cyclopropyl-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 166198046
1-(4-fluorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 17489181

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-fluorophenoxy)ethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[2-(2-fluorophenoxy)ethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide (CID 18289313) is N-[2-(2-fluorophenoxy)ethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[2-(2-fluorophenoxy)ethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[2-(2-fluorophenoxy)ethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide is O=C(NCCOc1ccccc1F)c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1.
What is the InChIKey of N-[2-(2-fluorophenoxy)ethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The InChIKey is CEUHHZSNCOKOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N4O2S/c22-14-7-9-15(10-8-14)27-20(18-6-3-13-30-18)25-19(26-27)21(28)24-11-12-29-17-5-2-1-4-16(17)23/h1-10,13H,11-12H2,(H,24,28).
What are the key properties of N-[2-(2-fluorophenoxy)ethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
N-[2-(2-fluorophenoxy)ethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide has a molecular weight of 426.45 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-fluorophenoxy)ethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 18289313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).