1-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]-N-[2-(trifluoromethoxy)phenyl]triazole-4-carboxamide

C16H13F3N4O3S — CID 129356465

IUPAC1-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]-N-[2-(trifluoromethoxy)phenyl]triazole-4-carboxamide
SMILESO=C(Nc1ccccc1OC(F)(F)F)c1cn(C[C@@H](O)c2cccs2)nn1
InChIInChI=1S/C16H13F3N4O3S/c17-16(18,19)26-13-5-2-1-4-10(13)20-15(25)11-8-23(22-21-11)9-12(24)14-6-3-7-27-14/h1-8,12,24H,9H2,(H,20,25)/t12-/m1/s1
InChIKeyYRFOPPULFALINO-GFCCVEGCSA-N
MW398.37 g/mol
LogP3.22
Rot. Bonds6

About 1-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]-N-[2-(trifluoromethoxy)phenyl]triazole-4-carboxamide

1-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]-N-[2-(trifluoromethoxy)phenyl]triazole-4-carboxamide (PubChem CID 129356465) has the molecular formula C16H13F3N4O3S and a molecular weight of 398.37 g/mol. Its IUPAC name is 1-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]-N-[2-(trifluoromethoxy)phenyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]-N-[2-(trifluoromethoxy)phenyl]triazole-4-carboxamide
PubChem CID129356465
Molecular FormulaC16H13F3N4O3S
Molecular Weight398.37 g/mol
Exact Mass398.07
IUPAC Name1-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]-N-[2-(trifluoromethoxy)phenyl]triazole-4-carboxamide
SMILESO=C(Nc1ccccc1OC(F)(F)F)c1cn(C[C@@H](O)c2cccs2)nn1
InChIInChI=1S/C16H13F3N4O3S/c17-16(18,19)26-13-5-2-1-4-10(13)20-15(25)11-8-23(22-21-11)9-12(24)14-6-3-7-27-14/h1-8,12,24H,9H2,(H,20,25)/t12-/m1/s1
InChIKeyYRFOPPULFALINO-GFCCVEGCSA-N
XLogP3.22
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]-N-[2-(trifluoromethoxy)phenyl]triazole-4-carboxamide?
The IUPAC name of 1-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]-N-[2-(trifluoromethoxy)phenyl]triazole-4-carboxamide (CID 129356465) is 1-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]-N-[2-(trifluoromethoxy)phenyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]-N-[2-(trifluoromethoxy)phenyl]triazole-4-carboxamide?
The canonical SMILES for 1-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]-N-[2-(trifluoromethoxy)phenyl]triazole-4-carboxamide is O=C(Nc1ccccc1OC(F)(F)F)c1cn(C[C@@H](O)c2cccs2)nn1.
What is the InChIKey of 1-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]-N-[2-(trifluoromethoxy)phenyl]triazole-4-carboxamide?
The InChIKey is YRFOPPULFALINO-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H13F3N4O3S/c17-16(18,19)26-13-5-2-1-4-10(13)20-15(25)11-8-23(22-21-11)9-12(24)14-6-3-7-27-14/h1-8,12,24H,9H2,(H,20,25)/t12-/m1/s1.
What are the key properties of 1-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]-N-[2-(trifluoromethoxy)phenyl]triazole-4-carboxamide?
1-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]-N-[2-(trifluoromethoxy)phenyl]triazole-4-carboxamide has a molecular weight of 398.37 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]-N-[2-(trifluoromethoxy)phenyl]triazole-4-carboxamide is sourced from PubChem (CID 129356465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).