5-[6-[5-(trifluoromethyl)-1-benzothiophen-2-yl]-2-pyridinyl]-2H-triazole-4-carbonitrile

C17H8F3N5S — CID 122478908

IUPAC5-[6-[5-(trifluoromethyl)-1-benzothiophen-2-yl]-2-pyridinyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cccc(-c2cc3cc(C(F)(F)F)ccc3s2)n1
InChIInChI=1S/C17H8F3N5S/c18-17(19,20)10-4-5-14-9(6-10)7-15(26-14)11-2-1-3-12(22-11)16-13(8-21)23-25-24-16/h1-7H,(H,23,24,25)
InChIKeyOXYNHNJRFMMTSZ-UHFFFAOYSA-N
MW371.35 g/mol
LogP4.64
Rot. Bonds2

About 5-[6-[5-(trifluoromethyl)-1-benzothiophen-2-yl]-2-pyridinyl]-2H-triazole-4-carbonitrile

5-[6-[5-(trifluoromethyl)-1-benzothiophen-2-yl]-2-pyridinyl]-2H-triazole-4-carbonitrile (PubChem CID 122478908) has the molecular formula C17H8F3N5S and a molecular weight of 371.35 g/mol. Its IUPAC name is 5-[6-[5-(trifluoromethyl)-1-benzothiophen-2-yl]-2-pyridinyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[6-[5-(trifluoromethyl)-1-benzothiophen-2-yl]-2-pyridinyl]-2H-triazole-4-carbonitrile
PubChem CID122478908
Molecular FormulaC17H8F3N5S
Molecular Weight371.35 g/mol
Exact Mass371.05
IUPAC Name5-[6-[5-(trifluoromethyl)-1-benzothiophen-2-yl]-2-pyridinyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cccc(-c2cc3cc(C(F)(F)F)ccc3s2)n1
InChIInChI=1S/C17H8F3N5S/c18-17(19,20)10-4-5-14-9(6-10)7-15(26-14)11-2-1-3-12(22-11)16-13(8-21)23-25-24-16/h1-7H,(H,23,24,25)
InChIKeyOXYNHNJRFMMTSZ-UHFFFAOYSA-N
XLogP4.64
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[6-[[3-(trifluoromethyl)phenyl]methoxy]-1-benzothiophen-2-yl]-2H-triazole-4-carbonitrile
CID 122478969
5-[6-(3,4-difluorophenyl)-2-pyridinyl]-2H-triazole-4-carbonitrile
CID 122478783
5-[3-(7-fluoro-1-benzothiophen-2-yl)phenyl]-2H-triazole-4-carbonitrile
CID 122477871
5-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2H-triazole-4-carbonitrile
CID 122478365
5-[6-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-4-yl]-2H-triazole-4-carbonitrile
CID 137146927
5-[2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile
CID 122478469
5-[3-[3,5-bis(trifluoromethyl)phenyl]-1-benzothiophen-2-yl]-2H-triazole-4-carbonitrile
CID 122478977
5-[4-amino-3-[3-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile
CID 122447313
tris(2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine);iridium
CID 173112799
5-[4-(diethylamino)-3-[3-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile
CID 122477670
5-[2-ethyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-2H-triazole-4-carbonitrile
CID 122478831
5-[3-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]phenyl]-2H-triazole-4-carbonitrile
CID 122477555

Frequently Asked Questions

What is the IUPAC name of 5-[6-[5-(trifluoromethyl)-1-benzothiophen-2-yl]-2-pyridinyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[6-[5-(trifluoromethyl)-1-benzothiophen-2-yl]-2-pyridinyl]-2H-triazole-4-carbonitrile (CID 122478908) is 5-[6-[5-(trifluoromethyl)-1-benzothiophen-2-yl]-2-pyridinyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[6-[5-(trifluoromethyl)-1-benzothiophen-2-yl]-2-pyridinyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[6-[5-(trifluoromethyl)-1-benzothiophen-2-yl]-2-pyridinyl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1cccc(-c2cc3cc(C(F)(F)F)ccc3s2)n1.
What is the InChIKey of 5-[6-[5-(trifluoromethyl)-1-benzothiophen-2-yl]-2-pyridinyl]-2H-triazole-4-carbonitrile?
The InChIKey is OXYNHNJRFMMTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8F3N5S/c18-17(19,20)10-4-5-14-9(6-10)7-15(26-14)11-2-1-3-12(22-11)16-13(8-21)23-25-24-16/h1-7H,(H,23,24,25).
What are the key properties of 5-[6-[5-(trifluoromethyl)-1-benzothiophen-2-yl]-2-pyridinyl]-2H-triazole-4-carbonitrile?
5-[6-[5-(trifluoromethyl)-1-benzothiophen-2-yl]-2-pyridinyl]-2H-triazole-4-carbonitrile has a molecular weight of 371.35 g/mol, XLogP of 4.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[5-(trifluoromethyl)-1-benzothiophen-2-yl]-2-pyridinyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122478908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).