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

C17H17FN4O2S — CID 100685932

IUPAC1-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-N-(2-thiophen-2-ylethyl)triazole-4-carboxamide
SMILESO=C(NCCc1cccs1)c1cn(C[C@@H](O)c2ccccc2F)nn1
InChIInChI=1S/C17H17FN4O2S/c18-14-6-2-1-5-13(14)16(23)11-22-10-15(20-21-22)17(24)19-8-7-12-4-3-9-25-12/h1-6,9-10,16,23H,7-8,11H2,(H,19,24)/t16-/m1/s1
InChIKeyQRCSVJMEBIEIBY-MRXNPFEDSA-N
MW360.41 g/mol
LogP2.18
Rot. Bonds7

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

1-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-N-(2-thiophen-2-ylethyl)triazole-4-carboxamide (PubChem CID 100685932) has the molecular formula C17H17FN4O2S and a molecular weight of 360.41 g/mol. Its IUPAC name is 1-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-N-(2-thiophen-2-ylethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-N-(2-thiophen-2-ylethyl)triazole-4-carboxamide
PubChem CID100685932
Molecular FormulaC17H17FN4O2S
Molecular Weight360.41 g/mol
Exact Mass360.11
IUPAC Name1-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-N-(2-thiophen-2-ylethyl)triazole-4-carboxamide
SMILESO=C(NCCc1cccs1)c1cn(C[C@@H](O)c2ccccc2F)nn1
InChIInChI=1S/C17H17FN4O2S/c18-14-6-2-1-5-13(14)16(23)11-22-10-15(20-21-22)17(24)19-8-7-12-4-3-9-25-12/h1-6,9-10,16,23H,7-8,11H2,(H,19,24)/t16-/m1/s1
InChIKeyQRCSVJMEBIEIBY-MRXNPFEDSA-N
XLogP2.18
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-N-(2-thiophen-2-ylethyl)triazole-4-carboxamide?
The IUPAC name of 1-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-N-(2-thiophen-2-ylethyl)triazole-4-carboxamide (CID 100685932) is 1-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-N-(2-thiophen-2-ylethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-N-(2-thiophen-2-ylethyl)triazole-4-carboxamide?
The canonical SMILES for 1-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-N-(2-thiophen-2-ylethyl)triazole-4-carboxamide is O=C(NCCc1cccs1)c1cn(C[C@@H](O)c2ccccc2F)nn1.
What is the InChIKey of 1-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-N-(2-thiophen-2-ylethyl)triazole-4-carboxamide?
The InChIKey is QRCSVJMEBIEIBY-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H17FN4O2S/c18-14-6-2-1-5-13(14)16(23)11-22-10-15(20-21-22)17(24)19-8-7-12-4-3-9-25-12/h1-6,9-10,16,23H,7-8,11H2,(H,19,24)/t16-/m1/s1.
What are the key properties of 1-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-N-(2-thiophen-2-ylethyl)triazole-4-carboxamide?
1-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-N-(2-thiophen-2-ylethyl)triazole-4-carboxamide has a molecular weight of 360.41 g/mol, XLogP of 2.18, 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-(2-thiophen-2-ylethyl)triazole-4-carboxamide is sourced from PubChem (CID 100685932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).