1-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]-N-(3,4,5-trifluorophenyl)triazole-4-carboxamide

C15H11F3N4O2S — CID 97104467

IUPAC1-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]-N-(3,4,5-trifluorophenyl)triazole-4-carboxamide
SMILESO=C(Nc1cc(F)c(F)c(F)c1)c1cn(C[C@H](O)c2cccs2)nn1
InChIInChI=1S/C15H11F3N4O2S/c16-9-4-8(5-10(17)14(9)18)19-15(24)11-6-22(21-20-11)7-12(23)13-2-1-3-25-13/h1-6,12,23H,7H2,(H,19,24)/t12-/m0/s1
InChIKeyMHBLQUFIYLUZTM-LBPRGKRZSA-N
MW368.34 g/mol
LogP2.74
Rot. Bonds5

About 1-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]-N-(3,4,5-trifluorophenyl)triazole-4-carboxamide

1-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]-N-(3,4,5-trifluorophenyl)triazole-4-carboxamide (PubChem CID 97104467) has the molecular formula C15H11F3N4O2S and a molecular weight of 368.34 g/mol. Its IUPAC name is 1-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]-N-(3,4,5-trifluorophenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]-N-(3,4,5-trifluorophenyl)triazole-4-carboxamide
PubChem CID97104467
Molecular FormulaC15H11F3N4O2S
Molecular Weight368.34 g/mol
Exact Mass368.06
IUPAC Name1-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]-N-(3,4,5-trifluorophenyl)triazole-4-carboxamide
SMILESO=C(Nc1cc(F)c(F)c(F)c1)c1cn(C[C@H](O)c2cccs2)nn1
InChIInChI=1S/C15H11F3N4O2S/c16-9-4-8(5-10(17)14(9)18)19-15(24)11-6-22(21-20-11)7-12(23)13-2-1-3-25-13/h1-6,12,23H,7H2,(H,19,24)/t12-/m0/s1
InChIKeyMHBLQUFIYLUZTM-LBPRGKRZSA-N
XLogP2.74
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]-N-(3,4,5-trifluorophenyl)triazole-4-carboxamide?
The IUPAC name of 1-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]-N-(3,4,5-trifluorophenyl)triazole-4-carboxamide (CID 97104467) is 1-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]-N-(3,4,5-trifluorophenyl)triazole-4-carboxamide.
What is the SMILES notation for 1-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]-N-(3,4,5-trifluorophenyl)triazole-4-carboxamide?
The canonical SMILES for 1-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]-N-(3,4,5-trifluorophenyl)triazole-4-carboxamide is O=C(Nc1cc(F)c(F)c(F)c1)c1cn(C[C@H](O)c2cccs2)nn1.
What is the InChIKey of 1-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]-N-(3,4,5-trifluorophenyl)triazole-4-carboxamide?
The InChIKey is MHBLQUFIYLUZTM-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H11F3N4O2S/c16-9-4-8(5-10(17)14(9)18)19-15(24)11-6-22(21-20-11)7-12(23)13-2-1-3-25-13/h1-6,12,23H,7H2,(H,19,24)/t12-/m0/s1.
What are the key properties of 1-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]-N-(3,4,5-trifluorophenyl)triazole-4-carboxamide?
1-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]-N-(3,4,5-trifluorophenyl)triazole-4-carboxamide has a molecular weight of 368.34 g/mol, XLogP of 2.74, 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-(3,4,5-trifluorophenyl)triazole-4-carboxamide is sourced from PubChem (CID 97104467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).