1-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]-N-[4-(trifluoromethyl)phenyl]triazole-4-carboxamide

C16H13F3N4O2S — CID 97104461

IUPAC1-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]-N-[4-(trifluoromethyl)phenyl]triazole-4-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)c1cn(C[C@H](O)c2cccs2)nn1
InChIInChI=1S/C16H13F3N4O2S/c17-16(18,19)10-3-5-11(6-4-10)20-15(25)12-8-23(22-21-12)9-13(24)14-2-1-7-26-14/h1-8,13,24H,9H2,(H,20,25)/t13-/m0/s1
InChIKeyFJILZSRCWXTNAI-ZDUSSCGKSA-N
MW382.37 g/mol
LogP3.34
Rot. Bonds5

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

1-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]-N-[4-(trifluoromethyl)phenyl]triazole-4-carboxamide (PubChem CID 97104461) has the molecular formula C16H13F3N4O2S and a molecular weight of 382.37 g/mol. Its IUPAC name is 1-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]-N-[4-(trifluoromethyl)phenyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]-N-[4-(trifluoromethyl)phenyl]triazole-4-carboxamide
PubChem CID97104461
Molecular FormulaC16H13F3N4O2S
Molecular Weight382.37 g/mol
Exact Mass382.07
IUPAC Name1-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]-N-[4-(trifluoromethyl)phenyl]triazole-4-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)c1cn(C[C@H](O)c2cccs2)nn1
InChIInChI=1S/C16H13F3N4O2S/c17-16(18,19)10-3-5-11(6-4-10)20-15(25)12-8-23(22-21-12)9-13(24)14-2-1-7-26-14/h1-8,13,24H,9H2,(H,20,25)/t13-/m0/s1
InChIKeyFJILZSRCWXTNAI-ZDUSSCGKSA-N
XLogP3.34
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]-N-[4-(trifluoromethyl)phenyl]triazole-4-carboxamide?
The IUPAC name of 1-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]-N-[4-(trifluoromethyl)phenyl]triazole-4-carboxamide (CID 97104461) is 1-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]-N-[4-(trifluoromethyl)phenyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]-N-[4-(trifluoromethyl)phenyl]triazole-4-carboxamide?
The canonical SMILES for 1-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]-N-[4-(trifluoromethyl)phenyl]triazole-4-carboxamide is O=C(Nc1ccc(C(F)(F)F)cc1)c1cn(C[C@H](O)c2cccs2)nn1.
What is the InChIKey of 1-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]-N-[4-(trifluoromethyl)phenyl]triazole-4-carboxamide?
The InChIKey is FJILZSRCWXTNAI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H13F3N4O2S/c17-16(18,19)10-3-5-11(6-4-10)20-15(25)12-8-23(22-21-12)9-13(24)14-2-1-7-26-14/h1-8,13,24H,9H2,(H,20,25)/t13-/m0/s1.
What are the key properties of 1-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]-N-[4-(trifluoromethyl)phenyl]triazole-4-carboxamide?
1-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]-N-[4-(trifluoromethyl)phenyl]triazole-4-carboxamide has a molecular weight of 382.37 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]-N-[4-(trifluoromethyl)phenyl]triazole-4-carboxamide is sourced from PubChem (CID 97104461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).