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

C18H9F3N4OS — CID 122478031

IUPAC5-[3-(1-benzothiophen-4-yl)-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cc(OC(F)(F)F)cc(-c2cccc3sccc23)c1
InChIInChI=1S/C18H9F3N4OS/c19-18(20,21)26-12-7-10(13-2-1-3-16-14(13)4-5-27-16)6-11(8-12)17-15(9-22)23-25-24-17/h1-8H,(H,23,24,25)
InChIKeyDJFVGMAHNTVCEE-UHFFFAOYSA-N
MW386.36 g/mol
LogP5.12
Rot. Bonds3

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

5-[3-(1-benzothiophen-4-yl)-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile (PubChem CID 122478031) has the molecular formula C18H9F3N4OS and a molecular weight of 386.36 g/mol. Its IUPAC name is 5-[3-(1-benzothiophen-4-yl)-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-(1-benzothiophen-4-yl)-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile
PubChem CID122478031
Molecular FormulaC18H9F3N4OS
Molecular Weight386.36 g/mol
Exact Mass386.04
IUPAC Name5-[3-(1-benzothiophen-4-yl)-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cc(OC(F)(F)F)cc(-c2cccc3sccc23)c1
InChIInChI=1S/C18H9F3N4OS/c19-18(20,21)26-12-7-10(13-2-1-3-16-14(13)4-5-27-16)6-11(8-12)17-15(9-22)23-25-24-17/h1-8H,(H,23,24,25)
InChIKeyDJFVGMAHNTVCEE-UHFFFAOYSA-N
XLogP5.12
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.36
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-(trifluoromethoxy)-5-[3-(trifluoromethoxy)phenyl]phenyl]-2H-triazole-4-carbonitrile
CID 122477181
5-[3-methyl-5-[3-(trifluoromethoxy)phenyl]phenyl]-2H-triazole-4-carbonitrile
CID 122477264
5-[3-benzyl-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile
CID 122477346
5-[3-phenylmethoxy-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile
CID 122477469
5-[3-(1H-indol-5-yl)-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile
CID 122478025
5-[3-[(2-thiophen-2-ylphenyl)methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile
CID 122479455
3-[3-(trifluoromethoxy)phenyl]pyridine-2-carbonitrile
CID 134621656
5-[3-(2-fluoro-3-pyridinyl)phenyl]-2H-triazole-4-carbonitrile
CID 122479393
5-[3-(trifluoromethyl)-5-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2H-triazole-4-carbonitrile
CID 122477616
5-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl]-2H-triazole-4-carbonitrile
CID 122478369
5-[3-[[3-(1,3-thiazol-2-yl)phenyl]methoxy]phenyl]-2H-triazole-4-carbonitrile
CID 122479662
5-(3-pyrimidin-2-yloxyphenyl)-2H-triazole-4-carbonitrile
CID 122478168

Frequently Asked Questions

What is the IUPAC name of 5-[3-(1-benzothiophen-4-yl)-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-(1-benzothiophen-4-yl)-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile (CID 122478031) is 5-[3-(1-benzothiophen-4-yl)-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-(1-benzothiophen-4-yl)-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-(1-benzothiophen-4-yl)-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1cc(OC(F)(F)F)cc(-c2cccc3sccc23)c1.
What is the InChIKey of 5-[3-(1-benzothiophen-4-yl)-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is DJFVGMAHNTVCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F3N4OS/c19-18(20,21)26-12-7-10(13-2-1-3-16-14(13)4-5-27-16)6-11(8-12)17-15(9-22)23-25-24-17/h1-8H,(H,23,24,25).
What are the key properties of 5-[3-(1-benzothiophen-4-yl)-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile?
5-[3-(1-benzothiophen-4-yl)-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 386.36 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1-benzothiophen-4-yl)-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122478031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).