1-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-N-[(1S)-1-thiophen-2-ylpropyl]triazole-4-carboxamide

C18H19FN4O2S — CID 100685774

IUPAC1-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-N-[(1S)-1-thiophen-2-ylpropyl]triazole-4-carboxamide
SMILESCC[C@H](NC(=O)c1cn(C[C@@H](O)c2ccccc2F)nn1)c1cccs1
InChIInChI=1S/C18H19FN4O2S/c1-2-14(17-8-5-9-26-17)20-18(25)15-10-23(22-21-15)11-16(24)12-6-3-4-7-13(12)19/h3-10,14,16,24H,2,11H2,1H3,(H,20,25)/t14-,16+/m0/s1
InChIKeyJQHSXTWSWHVBEB-GOEBONIOSA-N
MW374.44 g/mol
LogP3.09
Rot. Bonds7

About 1-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-N-[(1S)-1-thiophen-2-ylpropyl]triazole-4-carboxamide

1-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-N-[(1S)-1-thiophen-2-ylpropyl]triazole-4-carboxamide (PubChem CID 100685774) has the molecular formula C18H19FN4O2S and a molecular weight of 374.44 g/mol. Its IUPAC name is 1-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-N-[(1S)-1-thiophen-2-ylpropyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-N-[(1S)-1-thiophen-2-ylpropyl]triazole-4-carboxamide
PubChem CID100685774
Molecular FormulaC18H19FN4O2S
Molecular Weight374.44 g/mol
Exact Mass374.12
IUPAC Name1-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-N-[(1S)-1-thiophen-2-ylpropyl]triazole-4-carboxamide
SMILESCC[C@H](NC(=O)c1cn(C[C@@H](O)c2ccccc2F)nn1)c1cccs1
InChIInChI=1S/C18H19FN4O2S/c1-2-14(17-8-5-9-26-17)20-18(25)15-10-23(22-21-15)11-16(24)12-6-3-4-7-13(12)19/h3-10,14,16,24H,2,11H2,1H3,(H,20,25)/t14-,16+/m0/s1
InChIKeyJQHSXTWSWHVBEB-GOEBONIOSA-N
XLogP3.09
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-N-[(1S)-1-thiophen-2-ylpropyl]triazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-N-[(1S)-1-thiophen-2-ylpropyl]triazole-4-carboxamide?
The IUPAC name of 1-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-N-[(1S)-1-thiophen-2-ylpropyl]triazole-4-carboxamide (CID 100685774) is 1-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-N-[(1S)-1-thiophen-2-ylpropyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-N-[(1S)-1-thiophen-2-ylpropyl]triazole-4-carboxamide?
The canonical SMILES for 1-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-N-[(1S)-1-thiophen-2-ylpropyl]triazole-4-carboxamide is CC[C@H](NC(=O)c1cn(C[C@@H](O)c2ccccc2F)nn1)c1cccs1.
What is the InChIKey of 1-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-N-[(1S)-1-thiophen-2-ylpropyl]triazole-4-carboxamide?
The InChIKey is JQHSXTWSWHVBEB-GOEBONIOSA-N. The full InChI is InChI=1S/C18H19FN4O2S/c1-2-14(17-8-5-9-26-17)20-18(25)15-10-23(22-21-15)11-16(24)12-6-3-4-7-13(12)19/h3-10,14,16,24H,2,11H2,1H3,(H,20,25)/t14-,16+/m0/s1.
What are the key properties of 1-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-N-[(1S)-1-thiophen-2-ylpropyl]triazole-4-carboxamide?
1-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-N-[(1S)-1-thiophen-2-ylpropyl]triazole-4-carboxamide has a molecular weight of 374.44 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-N-[(1S)-1-thiophen-2-ylpropyl]triazole-4-carboxamide is sourced from PubChem (CID 100685774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).