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

C14H8F3N5S — CID 122478854

IUPAC5-[4-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]-2H-triazole-4-carbonitrile
SMILESCc1cc(-c2n[nH]nc2C#N)sc1-c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C14H8F3N5S/c1-7-4-10(12-9(5-18)20-22-21-12)23-13(7)8-2-3-11(19-6-8)14(15,16)17/h2-4,6H,1H3,(H,20,21,22)
InChIKeyFGDXBMKXMFBNQC-UHFFFAOYSA-N
MW335.31 g/mol
LogP3.79
Rot. Bonds2

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

5-[4-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]-2H-triazole-4-carbonitrile (PubChem CID 122478854) has the molecular formula C14H8F3N5S and a molecular weight of 335.31 g/mol. Its IUPAC name is 5-[4-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[4-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]-2H-triazole-4-carbonitrile
PubChem CID122478854
Molecular FormulaC14H8F3N5S
Molecular Weight335.31 g/mol
Exact Mass335.05
IUPAC Name5-[4-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]-2H-triazole-4-carbonitrile
SMILESCc1cc(-c2n[nH]nc2C#N)sc1-c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C14H8F3N5S/c1-7-4-10(12-9(5-18)20-22-21-12)23-13(7)8-2-3-11(19-6-8)14(15,16)17/h2-4,6H,1H3,(H,20,21,22)
InChIKeyFGDXBMKXMFBNQC-UHFFFAOYSA-N
XLogP3.79
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.31
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[4-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]-2H-triazole-4-carbonitrile (CID 122478854) is 5-[4-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[4-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[4-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]-2H-triazole-4-carbonitrile is Cc1cc(-c2n[nH]nc2C#N)sc1-c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 5-[4-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]-2H-triazole-4-carbonitrile?
The InChIKey is FGDXBMKXMFBNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3N5S/c1-7-4-10(12-9(5-18)20-22-21-12)23-13(7)8-2-3-11(19-6-8)14(15,16)17/h2-4,6H,1H3,(H,20,21,22).
What are the key properties of 5-[4-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]-2H-triazole-4-carbonitrile?
5-[4-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]-2H-triazole-4-carbonitrile has a molecular weight of 335.31 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122478854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).