5-[3-(7-fluoro-1-benzothiophen-2-yl)phenyl]-2H-triazole-4-carbonitrile

C17H9FN4S — CID 122477871

IUPAC5-[3-(7-fluoro-1-benzothiophen-2-yl)phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cccc(-c2cc3cccc(F)c3s2)c1
InChIInChI=1S/C17H9FN4S/c18-13-6-2-5-12-8-15(23-17(12)13)10-3-1-4-11(7-10)16-14(9-19)20-22-21-16/h1-8H,(H,20,21,22)
InChIKeyMHUXLUUIBGOQCA-UHFFFAOYSA-N
MW320.35 g/mol
LogP4.36
Rot. Bonds2

About 5-[3-(7-fluoro-1-benzothiophen-2-yl)phenyl]-2H-triazole-4-carbonitrile

5-[3-(7-fluoro-1-benzothiophen-2-yl)phenyl]-2H-triazole-4-carbonitrile (PubChem CID 122477871) has the molecular formula C17H9FN4S and a molecular weight of 320.35 g/mol. Its IUPAC name is 5-[3-(7-fluoro-1-benzothiophen-2-yl)phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-(7-fluoro-1-benzothiophen-2-yl)phenyl]-2H-triazole-4-carbonitrile
PubChem CID122477871
Molecular FormulaC17H9FN4S
Molecular Weight320.35 g/mol
Exact Mass320.05
IUPAC Name5-[3-(7-fluoro-1-benzothiophen-2-yl)phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cccc(-c2cc3cccc(F)c3s2)c1
InChIInChI=1S/C17H9FN4S/c18-13-6-2-5-12-8-15(23-17(12)13)10-3-1-4-11(7-10)16-14(9-19)20-22-21-16/h1-8H,(H,20,21,22)
InChIKeyMHUXLUUIBGOQCA-UHFFFAOYSA-N
XLogP4.36
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(7-fluoro-1-benzothiophen-2-yl)phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-(7-fluoro-1-benzothiophen-2-yl)phenyl]-2H-triazole-4-carbonitrile (CID 122477871) is 5-[3-(7-fluoro-1-benzothiophen-2-yl)phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-(7-fluoro-1-benzothiophen-2-yl)phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-(7-fluoro-1-benzothiophen-2-yl)phenyl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1cccc(-c2cc3cccc(F)c3s2)c1.
What is the InChIKey of 5-[3-(7-fluoro-1-benzothiophen-2-yl)phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is MHUXLUUIBGOQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9FN4S/c18-13-6-2-5-12-8-15(23-17(12)13)10-3-1-4-11(7-10)16-14(9-19)20-22-21-16/h1-8H,(H,20,21,22).
What are the key properties of 5-[3-(7-fluoro-1-benzothiophen-2-yl)phenyl]-2H-triazole-4-carbonitrile?
5-[3-(7-fluoro-1-benzothiophen-2-yl)phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 320.35 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(7-fluoro-1-benzothiophen-2-yl)phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122477871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).