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

C19H8F6N4S — CID 122478977

IUPAC5-[3-[3,5-bis(trifluoromethyl)phenyl]-1-benzothiophen-2-yl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1sc2ccccc2c1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H8F6N4S/c20-18(21,22)10-5-9(6-11(7-10)19(23,24)25)15-12-3-1-2-4-14(12)30-17(15)16-13(8-26)27-29-28-16/h1-7H,(H,27,28,29)
InChIKeyAMNUPQNYKPDYBX-UHFFFAOYSA-N
MW438.36 g/mol
LogP6.26
Rot. Bonds2

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

5-[3-[3,5-bis(trifluoromethyl)phenyl]-1-benzothiophen-2-yl]-2H-triazole-4-carbonitrile (PubChem CID 122478977) has the molecular formula C19H8F6N4S and a molecular weight of 438.36 g/mol. Its IUPAC name is 5-[3-[3,5-bis(trifluoromethyl)phenyl]-1-benzothiophen-2-yl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-[3,5-bis(trifluoromethyl)phenyl]-1-benzothiophen-2-yl]-2H-triazole-4-carbonitrile
PubChem CID122478977
Molecular FormulaC19H8F6N4S
Molecular Weight438.36 g/mol
Exact Mass438.04
IUPAC Name5-[3-[3,5-bis(trifluoromethyl)phenyl]-1-benzothiophen-2-yl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1sc2ccccc2c1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H8F6N4S/c20-18(21,22)10-5-9(6-11(7-10)19(23,24)25)15-12-3-1-2-4-14(12)30-17(15)16-13(8-26)27-29-28-16/h1-7H,(H,27,28,29)
InChIKeyAMNUPQNYKPDYBX-UHFFFAOYSA-N
XLogP6.26
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.36
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[4-amino-3-[3-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile
CID 122447313
5-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2H-triazole-4-carbonitrile
CID 122478365
5-[4-(diethylamino)-3-[3-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile
CID 122477670
5-[6-[5-(trifluoromethyl)-1-benzothiophen-2-yl]-2-pyridinyl]-2H-triazole-4-carbonitrile
CID 122478908
2-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]dibenzothiophene
CID 171056317
5-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-fluorophenyl]-2H-triazole-4-carbonitrile
CID 122477572
5-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)phenyl]-2H-triazole-4-carbonitrile
CID 122477845
5-[3-(trifluoromethyl)-5-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2H-triazole-4-carbonitrile
CID 122477616
5-[2-ethyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-2H-triazole-4-carbonitrile
CID 122478831
5-[6-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-4-yl]-2H-triazole-4-carbonitrile
CID 137146927
5-[3-[(2-thiophen-2-ylphenyl)methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile
CID 122479455
5-[3-(7-fluoro-1-benzothiophen-2-yl)phenyl]-2H-triazole-4-carbonitrile
CID 122477871

Frequently Asked Questions

What is the IUPAC name of 5-[3-[3,5-bis(trifluoromethyl)phenyl]-1-benzothiophen-2-yl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-[3,5-bis(trifluoromethyl)phenyl]-1-benzothiophen-2-yl]-2H-triazole-4-carbonitrile (CID 122478977) is 5-[3-[3,5-bis(trifluoromethyl)phenyl]-1-benzothiophen-2-yl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-[3,5-bis(trifluoromethyl)phenyl]-1-benzothiophen-2-yl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-[3,5-bis(trifluoromethyl)phenyl]-1-benzothiophen-2-yl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1sc2ccccc2c1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 5-[3-[3,5-bis(trifluoromethyl)phenyl]-1-benzothiophen-2-yl]-2H-triazole-4-carbonitrile?
The InChIKey is AMNUPQNYKPDYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H8F6N4S/c20-18(21,22)10-5-9(6-11(7-10)19(23,24)25)15-12-3-1-2-4-14(12)30-17(15)16-13(8-26)27-29-28-16/h1-7H,(H,27,28,29).
What are the key properties of 5-[3-[3,5-bis(trifluoromethyl)phenyl]-1-benzothiophen-2-yl]-2H-triazole-4-carbonitrile?
5-[3-[3,5-bis(trifluoromethyl)phenyl]-1-benzothiophen-2-yl]-2H-triazole-4-carbonitrile has a molecular weight of 438.36 g/mol, XLogP of 6.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3,5-bis(trifluoromethyl)phenyl]-1-benzothiophen-2-yl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122478977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).