3-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyrazine-2-carbonitrile

C9H5F3N6S2 — CID 133284607

IUPAC3-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyrazine-2-carbonitrile
SMILESN#Cc1nccnc1Sc1nnc(NCC(F)(F)F)s1
InChIInChI=1S/C9H5F3N6S2/c10-9(11,12)4-16-7-17-18-8(20-7)19-6-5(3-13)14-1-2-15-6/h1-2H,4H2,(H,16,17)
InChIKeyCOJPIEWXRHUPLV-UHFFFAOYSA-N
MW318.31 g/mol
LogP2.33
Rot. Bonds4

About 3-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyrazine-2-carbonitrile

3-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyrazine-2-carbonitrile (PubChem CID 133284607) has the molecular formula C9H5F3N6S2 and a molecular weight of 318.31 g/mol. Its IUPAC name is 3-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyrazine-2-carbonitrile
PubChem CID133284607
Molecular FormulaC9H5F3N6S2
Molecular Weight318.31 g/mol
Exact Mass318.00
IUPAC Name3-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyrazine-2-carbonitrile
SMILESN#Cc1nccnc1Sc1nnc(NCC(F)(F)F)s1
InChIInChI=1S/C9H5F3N6S2/c10-9(11,12)4-16-7-17-18-8(20-7)19-6-5(3-13)14-1-2-15-6/h1-2H,4H2,(H,16,17)
InChIKeyCOJPIEWXRHUPLV-UHFFFAOYSA-N
XLogP2.33
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyrazine-2-carbonitrile?
The IUPAC name of 3-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyrazine-2-carbonitrile (CID 133284607) is 3-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyrazine-2-carbonitrile is N#Cc1nccnc1Sc1nnc(NCC(F)(F)F)s1.
What is the InChIKey of 3-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyrazine-2-carbonitrile?
The InChIKey is COJPIEWXRHUPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3N6S2/c10-9(11,12)4-16-7-17-18-8(20-7)19-6-5(3-13)14-1-2-15-6/h1-2H,4H2,(H,16,17).
What are the key properties of 3-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyrazine-2-carbonitrile?
3-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyrazine-2-carbonitrile has a molecular weight of 318.31 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyrazine-2-carbonitrile is sourced from PubChem (CID 133284607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).