2-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzimidazol-2-yl]acetonitrile

C12H6F3N5S — CID 107305990

IUPAC2-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzimidazol-2-yl]acetonitrile
SMILESN#CCc1nc2ccccc2n1-c1nc(C(F)(F)F)ns1
InChIInChI=1S/C12H6F3N5S/c13-12(14,15)10-18-11(21-19-10)20-8-4-2-1-3-7(8)17-9(20)5-6-16/h1-4H,5H2
InChIKeyYXLCQICXJJSRBA-UHFFFAOYSA-N
MW309.28 g/mol
LogP2.96
Rot. Bonds2

About 2-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzimidazol-2-yl]acetonitrile

2-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzimidazol-2-yl]acetonitrile (PubChem CID 107305990) has the molecular formula C12H6F3N5S and a molecular weight of 309.28 g/mol. Its IUPAC name is 2-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzimidazol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzimidazol-2-yl]acetonitrile
PubChem CID107305990
Molecular FormulaC12H6F3N5S
Molecular Weight309.28 g/mol
Exact Mass309.03
IUPAC Name2-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzimidazol-2-yl]acetonitrile
SMILESN#CCc1nc2ccccc2n1-c1nc(C(F)(F)F)ns1
InChIInChI=1S/C12H6F3N5S/c13-12(14,15)10-18-11(21-19-10)20-8-4-2-1-3-7(8)17-9(20)5-6-16/h1-4H,5H2
InChIKeyYXLCQICXJJSRBA-UHFFFAOYSA-N
XLogP2.96
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzimidazol-2-yl]acetonitrile?
The IUPAC name of 2-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzimidazol-2-yl]acetonitrile (CID 107305990) is 2-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzimidazol-2-yl]acetonitrile.
What is the SMILES notation for 2-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzimidazol-2-yl]acetonitrile?
The canonical SMILES for 2-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzimidazol-2-yl]acetonitrile is N#CCc1nc2ccccc2n1-c1nc(C(F)(F)F)ns1.
What is the InChIKey of 2-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzimidazol-2-yl]acetonitrile?
The InChIKey is YXLCQICXJJSRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F3N5S/c13-12(14,15)10-18-11(21-19-10)20-8-4-2-1-3-7(8)17-9(20)5-6-16/h1-4H,5H2.
What are the key properties of 2-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzimidazol-2-yl]acetonitrile?
2-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzimidazol-2-yl]acetonitrile has a molecular weight of 309.28 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzimidazol-2-yl]acetonitrile is sourced from PubChem (CID 107305990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).