2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid

C9H4F3N3O2S2 — CID 107304551

IUPAC2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1Sc1nc(C(F)(F)F)ns1
InChIInChI=1S/C9H4F3N3O2S2/c10-9(11,12)7-14-8(19-15-7)18-5-4(6(16)17)2-1-3-13-5/h1-3H,(H,16,17)
InChIKeyLDPGYSXVPXJMSY-UHFFFAOYSA-N
MW307.28 g/mol
LogP2.80
Rot. Bonds3

About 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid

2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid (PubChem CID 107304551) has the molecular formula C9H4F3N3O2S2 and a molecular weight of 307.28 g/mol. Its IUPAC name is 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid
PubChem CID107304551
Molecular FormulaC9H4F3N3O2S2
Molecular Weight307.28 g/mol
Exact Mass306.97
IUPAC Name2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1Sc1nc(C(F)(F)F)ns1
InChIInChI=1S/C9H4F3N3O2S2/c10-9(11,12)7-14-8(19-15-7)18-5-4(6(16)17)2-1-3-13-5/h1-3H,(H,16,17)
InChIKeyLDPGYSXVPXJMSY-UHFFFAOYSA-N
XLogP2.80
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.28
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid (CID 107304551) is 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid is O=C(O)c1cccnc1Sc1nc(C(F)(F)F)ns1.
What is the InChIKey of 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid?
The InChIKey is LDPGYSXVPXJMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F3N3O2S2/c10-9(11,12)7-14-8(19-15-7)18-5-4(6(16)17)2-1-3-13-5/h1-3H,(H,16,17).
What are the key properties of 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid?
2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid has a molecular weight of 307.28 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 107304551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).