2-pyrazol-1-ylethyl 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate

C18H14FN5O2S — CID 47067911

IUPAC2-pyrazol-1-ylethyl 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
SMILESO=C(OCCn1cccn1)c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C18H14FN5O2S/c19-13-4-6-14(7-5-13)24-17(15-3-1-12-27-15)21-16(22-24)18(25)26-11-10-23-9-2-8-20-23/h1-9,12H,10-11H2
InChIKeyVZNFFGDSAWSJGS-UHFFFAOYSA-N
MW383.41 g/mol
LogP3.19
Rot. Bonds6

About 2-pyrazol-1-ylethyl 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate

2-pyrazol-1-ylethyl 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate (PubChem CID 47067911) has the molecular formula C18H14FN5O2S and a molecular weight of 383.41 g/mol. Its IUPAC name is 2-pyrazol-1-ylethyl 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Name2-pyrazol-1-ylethyl 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
PubChem CID47067911
Molecular FormulaC18H14FN5O2S
Molecular Weight383.41 g/mol
Exact Mass383.09
IUPAC Name2-pyrazol-1-ylethyl 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
SMILESO=C(OCCn1cccn1)c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C18H14FN5O2S/c19-13-4-6-14(7-5-13)24-17(15-3-1-12-27-15)21-16(22-24)18(25)26-11-10-23-9-2-8-20-23/h1-9,12H,10-11H2
InChIKeyVZNFFGDSAWSJGS-UHFFFAOYSA-N
XLogP3.19
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-(4-fluorophenyl)-N-[2-(pyrazol-1-ylmethyl)phenyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55673974
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 46509703
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 46509860
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 55518331
[2-(2,5-difluorophenyl)-2-oxoethyl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 30926862
N-[2-(ethylamino)-2-oxoethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 18145886
N-[2-(2-fluorophenoxy)ethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 18289313
N-ethyl-1-(4-fluorophenyl)-N-(2-methylprop-2-enyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 30949855
N-[4-(3-amino-3-oxopropoxy)phenyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55727870
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 46509882
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 46509719
N-[(1-benzylpyrazol-4-yl)methyl]-1-(4-fluorophenyl)-N-methyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 42122986

Frequently Asked Questions

What is the IUPAC name of 2-pyrazol-1-ylethyl 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate?
The IUPAC name of 2-pyrazol-1-ylethyl 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate (CID 47067911) is 2-pyrazol-1-ylethyl 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for 2-pyrazol-1-ylethyl 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for 2-pyrazol-1-ylethyl 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate is O=C(OCCn1cccn1)c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1.
What is the InChIKey of 2-pyrazol-1-ylethyl 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate?
The InChIKey is VZNFFGDSAWSJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5O2S/c19-13-4-6-14(7-5-13)24-17(15-3-1-12-27-15)21-16(22-24)18(25)26-11-10-23-9-2-8-20-23/h1-9,12H,10-11H2.
What are the key properties of 2-pyrazol-1-ylethyl 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate?
2-pyrazol-1-ylethyl 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate has a molecular weight of 383.41 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrazol-1-ylethyl 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 47067911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).