N-ethyl-N-(2-hydroxyethyl)-5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide

C18H17F3N4O2S — CID 78854904

IUPACN-ethyl-N-(2-hydroxyethyl)-5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide
SMILESCCN(CCO)C(=O)c1nc(-c2cccs2)n(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C18H17F3N4O2S/c1-2-24(8-9-26)17(27)15-22-16(14-7-4-10-28-14)25(23-15)13-6-3-5-12(11-13)18(19,20)21/h3-7,10-11,26H,2,8-9H2,1H3
InChIKeyUAUMGRSZIDMLDG-UHFFFAOYSA-N
MW410.42 g/mol
LogP3.47
Rot. Bonds6

About N-ethyl-N-(2-hydroxyethyl)-5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide

N-ethyl-N-(2-hydroxyethyl)-5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide (PubChem CID 78854904) has the molecular formula C18H17F3N4O2S and a molecular weight of 410.42 g/mol. Its IUPAC name is N-ethyl-N-(2-hydroxyethyl)-5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-(2-hydroxyethyl)-5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide
PubChem CID78854904
Molecular FormulaC18H17F3N4O2S
Molecular Weight410.42 g/mol
Exact Mass410.10
IUPAC NameN-ethyl-N-(2-hydroxyethyl)-5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide
SMILESCCN(CCO)C(=O)c1nc(-c2cccs2)n(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C18H17F3N4O2S/c1-2-24(8-9-26)17(27)15-22-16(14-7-4-10-28-14)25(23-15)13-6-3-5-12(11-13)18(19,20)21/h3-7,10-11,26H,2,8-9H2,1H3
InChIKeyUAUMGRSZIDMLDG-UHFFFAOYSA-N
XLogP3.47
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-(2-hydroxyethyl)-5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-ethyl-N-(2-hydroxyethyl)-5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide (CID 78854904) is N-ethyl-N-(2-hydroxyethyl)-5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-ethyl-N-(2-hydroxyethyl)-5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-ethyl-N-(2-hydroxyethyl)-5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide is CCN(CCO)C(=O)c1nc(-c2cccs2)n(-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of N-ethyl-N-(2-hydroxyethyl)-5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is UAUMGRSZIDMLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O2S/c1-2-24(8-9-26)17(27)15-22-16(14-7-4-10-28-14)25(23-15)13-6-3-5-12(11-13)18(19,20)21/h3-7,10-11,26H,2,8-9H2,1H3.
What are the key properties of N-ethyl-N-(2-hydroxyethyl)-5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide?
N-ethyl-N-(2-hydroxyethyl)-5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 410.42 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-(2-hydroxyethyl)-5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 78854904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).