1-[1-[[4-(difluoromethyl)thiophen-2-yl]methyl]piperidin-3-yl]triazole-4-carboxylic acid

C14H16F2N4O2S — CID 166295126

IUPAC1-[1-[[4-(difluoromethyl)thiophen-2-yl]methyl]piperidin-3-yl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(C2CCCN(Cc3cc(C(F)F)cs3)C2)nn1
InChIInChI=1S/C14H16F2N4O2S/c15-13(16)9-4-11(23-8-9)6-19-3-1-2-10(5-19)20-7-12(14(21)22)17-18-20/h4,7-8,10,13H,1-3,5-6H2,(H,21,22)
InChIKeyGKFMRGQGXNQFKT-UHFFFAOYSA-N
MW342.37 g/mol
LogP2.81
Rot. Bonds5

About 1-[1-[[4-(difluoromethyl)thiophen-2-yl]methyl]piperidin-3-yl]triazole-4-carboxylic acid

1-[1-[[4-(difluoromethyl)thiophen-2-yl]methyl]piperidin-3-yl]triazole-4-carboxylic acid (PubChem CID 166295126) has the molecular formula C14H16F2N4O2S and a molecular weight of 342.37 g/mol. Its IUPAC name is 1-[1-[[4-(difluoromethyl)thiophen-2-yl]methyl]piperidin-3-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-[[4-(difluoromethyl)thiophen-2-yl]methyl]piperidin-3-yl]triazole-4-carboxylic acid
PubChem CID166295126
Molecular FormulaC14H16F2N4O2S
Molecular Weight342.37 g/mol
Exact Mass342.10
IUPAC Name1-[1-[[4-(difluoromethyl)thiophen-2-yl]methyl]piperidin-3-yl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(C2CCCN(Cc3cc(C(F)F)cs3)C2)nn1
InChIInChI=1S/C14H16F2N4O2S/c15-13(16)9-4-11(23-8-9)6-19-3-1-2-10(5-19)20-7-12(14(21)22)17-18-20/h4,7-8,10,13H,1-3,5-6H2,(H,21,22)
InChIKeyGKFMRGQGXNQFKT-UHFFFAOYSA-N
XLogP2.81
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[4-(difluoromethyl)thiophen-2-yl]methyl]piperidin-3-yl]triazole-4-carboxylic acid?
The IUPAC name of 1-[1-[[4-(difluoromethyl)thiophen-2-yl]methyl]piperidin-3-yl]triazole-4-carboxylic acid (CID 166295126) is 1-[1-[[4-(difluoromethyl)thiophen-2-yl]methyl]piperidin-3-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-[[4-(difluoromethyl)thiophen-2-yl]methyl]piperidin-3-yl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[1-[[4-(difluoromethyl)thiophen-2-yl]methyl]piperidin-3-yl]triazole-4-carboxylic acid is O=C(O)c1cn(C2CCCN(Cc3cc(C(F)F)cs3)C2)nn1.
What is the InChIKey of 1-[1-[[4-(difluoromethyl)thiophen-2-yl]methyl]piperidin-3-yl]triazole-4-carboxylic acid?
The InChIKey is GKFMRGQGXNQFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N4O2S/c15-13(16)9-4-11(23-8-9)6-19-3-1-2-10(5-19)20-7-12(14(21)22)17-18-20/h4,7-8,10,13H,1-3,5-6H2,(H,21,22).
What are the key properties of 1-[1-[[4-(difluoromethyl)thiophen-2-yl]methyl]piperidin-3-yl]triazole-4-carboxylic acid?
1-[1-[[4-(difluoromethyl)thiophen-2-yl]methyl]piperidin-3-yl]triazole-4-carboxylic acid has a molecular weight of 342.37 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[4-(difluoromethyl)thiophen-2-yl]methyl]piperidin-3-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 166295126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).