5-[6-[[3-(trifluoromethyl)phenyl]methoxy]-1-benzothiophen-2-yl]-2H-triazole-4-carbonitrile

C19H11F3N4OS — CID 122478969

IUPAC5-[6-[[3-(trifluoromethyl)phenyl]methoxy]-1-benzothiophen-2-yl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cc2ccc(OCc3cccc(C(F)(F)F)c3)cc2s1
InChIInChI=1S/C19H11F3N4OS/c20-19(21,22)13-3-1-2-11(6-13)10-27-14-5-4-12-7-17(28-16(12)8-14)18-15(9-23)24-26-25-18/h1-8H,10H2,(H,24,25,26)
InChIKeyHJVDNQZZOOJTIB-UHFFFAOYSA-N
MW400.39 g/mol
LogP5.16
Rot. Bonds4

About 5-[6-[[3-(trifluoromethyl)phenyl]methoxy]-1-benzothiophen-2-yl]-2H-triazole-4-carbonitrile

5-[6-[[3-(trifluoromethyl)phenyl]methoxy]-1-benzothiophen-2-yl]-2H-triazole-4-carbonitrile (PubChem CID 122478969) has the molecular formula C19H11F3N4OS and a molecular weight of 400.39 g/mol. Its IUPAC name is 5-[6-[[3-(trifluoromethyl)phenyl]methoxy]-1-benzothiophen-2-yl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[6-[[3-(trifluoromethyl)phenyl]methoxy]-1-benzothiophen-2-yl]-2H-triazole-4-carbonitrile
PubChem CID122478969
Molecular FormulaC19H11F3N4OS
Molecular Weight400.39 g/mol
Exact Mass400.06
IUPAC Name5-[6-[[3-(trifluoromethyl)phenyl]methoxy]-1-benzothiophen-2-yl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cc2ccc(OCc3cccc(C(F)(F)F)c3)cc2s1
InChIInChI=1S/C19H11F3N4OS/c20-19(21,22)13-3-1-2-11(6-13)10-27-14-5-4-12-7-17(28-16(12)8-14)18-15(9-23)24-26-25-18/h1-8H,10H2,(H,24,25,26)
InChIKeyHJVDNQZZOOJTIB-UHFFFAOYSA-N
XLogP5.16
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.39
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-(trifluoromethyl)-5-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2H-triazole-4-carbonitrile
CID 122477616
5-[3-bromo-5-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-2H-triazole-4-carbonitrile
CID 122478006
5-[6-[5-(trifluoromethyl)-1-benzothiophen-2-yl]-2-pyridinyl]-2H-triazole-4-carbonitrile
CID 122478908
4-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carbonitrile
CID 63884627
1-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]benzene
CID 60627887
5-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-fluorophenyl]-2H-triazole-4-carbonitrile
CID 122477572
1-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]benzene
CID 112788880
5-[3-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]phenyl]-2H-triazole-4-carbonitrile
CID 122477555
5-[2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile
CID 122478469
5-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2H-triazole-4-carbonitrile
CID 122478365
5-[3-[(3,5-dimethylphenoxy)methyl]phenyl]-2H-triazole-4-carbonitrile
CID 122479502
5-[3-phenylmethoxy-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile
CID 122477469

Frequently Asked Questions

What is the IUPAC name of 5-[6-[[3-(trifluoromethyl)phenyl]methoxy]-1-benzothiophen-2-yl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[6-[[3-(trifluoromethyl)phenyl]methoxy]-1-benzothiophen-2-yl]-2H-triazole-4-carbonitrile (CID 122478969) is 5-[6-[[3-(trifluoromethyl)phenyl]methoxy]-1-benzothiophen-2-yl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[6-[[3-(trifluoromethyl)phenyl]methoxy]-1-benzothiophen-2-yl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[6-[[3-(trifluoromethyl)phenyl]methoxy]-1-benzothiophen-2-yl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1cc2ccc(OCc3cccc(C(F)(F)F)c3)cc2s1.
What is the InChIKey of 5-[6-[[3-(trifluoromethyl)phenyl]methoxy]-1-benzothiophen-2-yl]-2H-triazole-4-carbonitrile?
The InChIKey is HJVDNQZZOOJTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F3N4OS/c20-19(21,22)13-3-1-2-11(6-13)10-27-14-5-4-12-7-17(28-16(12)8-14)18-15(9-23)24-26-25-18/h1-8H,10H2,(H,24,25,26).
What are the key properties of 5-[6-[[3-(trifluoromethyl)phenyl]methoxy]-1-benzothiophen-2-yl]-2H-triazole-4-carbonitrile?
5-[6-[[3-(trifluoromethyl)phenyl]methoxy]-1-benzothiophen-2-yl]-2H-triazole-4-carbonitrile has a molecular weight of 400.39 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[[3-(trifluoromethyl)phenyl]methoxy]-1-benzothiophen-2-yl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122478969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).