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

C18H19FN4O2S — CID 91624242

IUPAC1-[2-(2-fluorophenyl)-2-hydroxyethyl]-N-(1-thiophen-2-ylpropyl)triazole-4-carboxamide
SMILESCCC(NC(=O)c1cn(CC(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)
InChIKeyJQHSXTWSWHVBEB-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.09
Rot. Bonds7

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

1-[2-(2-fluorophenyl)-2-hydroxyethyl]-N-(1-thiophen-2-ylpropyl)triazole-4-carboxamide (PubChem CID 91624242) has the molecular formula C18H19FN4O2S and a molecular weight of 374.44 g/mol. Its IUPAC name is 1-[2-(2-fluorophenyl)-2-hydroxyethyl]-N-(1-thiophen-2-ylpropyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-(2-fluorophenyl)-2-hydroxyethyl]-N-(1-thiophen-2-ylpropyl)triazole-4-carboxamide
PubChem CID91624242
Molecular FormulaC18H19FN4O2S
Molecular Weight374.44 g/mol
Exact Mass374.12
IUPAC Name1-[2-(2-fluorophenyl)-2-hydroxyethyl]-N-(1-thiophen-2-ylpropyl)triazole-4-carboxamide
SMILESCCC(NC(=O)c1cn(CC(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)
InChIKeyJQHSXTWSWHVBEB-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenyl)-2-hydroxyethyl]-N-(1-thiophen-2-ylpropyl)triazole-4-carboxamide?
The IUPAC name of 1-[2-(2-fluorophenyl)-2-hydroxyethyl]-N-(1-thiophen-2-ylpropyl)triazole-4-carboxamide (CID 91624242) is 1-[2-(2-fluorophenyl)-2-hydroxyethyl]-N-(1-thiophen-2-ylpropyl)triazole-4-carboxamide.
What is the SMILES notation for 1-[2-(2-fluorophenyl)-2-hydroxyethyl]-N-(1-thiophen-2-ylpropyl)triazole-4-carboxamide?
The canonical SMILES for 1-[2-(2-fluorophenyl)-2-hydroxyethyl]-N-(1-thiophen-2-ylpropyl)triazole-4-carboxamide is CCC(NC(=O)c1cn(CC(O)c2ccccc2F)nn1)c1cccs1.
What is the InChIKey of 1-[2-(2-fluorophenyl)-2-hydroxyethyl]-N-(1-thiophen-2-ylpropyl)triazole-4-carboxamide?
The InChIKey is JQHSXTWSWHVBEB-UHFFFAOYSA-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).
What are the key properties of 1-[2-(2-fluorophenyl)-2-hydroxyethyl]-N-(1-thiophen-2-ylpropyl)triazole-4-carboxamide?
1-[2-(2-fluorophenyl)-2-hydroxyethyl]-N-(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-[2-(2-fluorophenyl)-2-hydroxyethyl]-N-(1-thiophen-2-ylpropyl)triazole-4-carboxamide is sourced from PubChem (CID 91624242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).