5-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]thiophen-2-yl]-2H-triazole-4-carbonitrile

C14H8F3N5S — CID 122478871

IUPAC5-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]thiophen-2-yl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cc(Cc2ccc(C(F)(F)F)nc2)cs1
InChIInChI=1S/C14H8F3N5S/c15-14(16,17)12-2-1-8(6-19-12)3-9-4-11(23-7-9)13-10(5-18)20-22-21-13/h1-2,4,6-7H,3H2,(H,20,21,22)
InChIKeyXABWRHQQWPGPFD-UHFFFAOYSA-N
MW335.31 g/mol
LogP3.41
Rot. Bonds3

About 5-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]thiophen-2-yl]-2H-triazole-4-carbonitrile

5-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]thiophen-2-yl]-2H-triazole-4-carbonitrile (PubChem CID 122478871) has the molecular formula C14H8F3N5S and a molecular weight of 335.31 g/mol. Its IUPAC name is 5-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]thiophen-2-yl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]thiophen-2-yl]-2H-triazole-4-carbonitrile
PubChem CID122478871
Molecular FormulaC14H8F3N5S
Molecular Weight335.31 g/mol
Exact Mass335.05
IUPAC Name5-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]thiophen-2-yl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cc(Cc2ccc(C(F)(F)F)nc2)cs1
InChIInChI=1S/C14H8F3N5S/c15-14(16,17)12-2-1-8(6-19-12)3-9-4-11(23-7-9)13-10(5-18)20-22-21-13/h1-2,4,6-7H,3H2,(H,20,21,22)
InChIKeyXABWRHQQWPGPFD-UHFFFAOYSA-N
XLogP3.41
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.31
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]thiophen-2-yl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]thiophen-2-yl]-2H-triazole-4-carbonitrile (CID 122478871) is 5-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]thiophen-2-yl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]thiophen-2-yl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]thiophen-2-yl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1cc(Cc2ccc(C(F)(F)F)nc2)cs1.
What is the InChIKey of 5-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]thiophen-2-yl]-2H-triazole-4-carbonitrile?
The InChIKey is XABWRHQQWPGPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3N5S/c15-14(16,17)12-2-1-8(6-19-12)3-9-4-11(23-7-9)13-10(5-18)20-22-21-13/h1-2,4,6-7H,3H2,(H,20,21,22).
What are the key properties of 5-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]thiophen-2-yl]-2H-triazole-4-carbonitrile?
5-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]thiophen-2-yl]-2H-triazole-4-carbonitrile has a molecular weight of 335.31 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]thiophen-2-yl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122478871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).