[5-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-4-ium-3-yl]methanol

C10H8F3N2O2S+ — CID 143044871

IUPAC[5-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-4-ium-3-yl]methanol
SMILESOCc1nsc(-c2ccc(OC(F)(F)F)cc2)[nH+]1
InChIInChI=1S/C10H7F3N2O2S/c11-10(12,13)17-7-3-1-6(2-4-7)9-14-8(5-16)15-18-9/h1-4,16H,5H2/p+1
InChIKeyFTTNFZDKVUNXQE-UHFFFAOYSA-O
MW277.25 g/mol
LogP2.02
Rot. Bonds3

About [5-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-4-ium-3-yl]methanol

[5-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-4-ium-3-yl]methanol (PubChem CID 143044871) has the molecular formula C10H8F3N2O2S+ and a molecular weight of 277.25 g/mol. Its IUPAC name is [5-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-4-ium-3-yl]methanol.

Molecular Properties

Compound Name[5-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-4-ium-3-yl]methanol
PubChem CID143044871
Molecular FormulaC10H8F3N2O2S+
Molecular Weight277.25 g/mol
Exact Mass277.03
IUPAC Name[5-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-4-ium-3-yl]methanol
SMILESOCc1nsc(-c2ccc(OC(F)(F)F)cc2)[nH+]1
InChIInChI=1S/C10H7F3N2O2S/c11-10(12,13)17-7-3-1-6(2-4-7)9-14-8(5-16)15-18-9/h1-4,16H,5H2/p+1
InChIKeyFTTNFZDKVUNXQE-UHFFFAOYSA-O
XLogP2.02
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-4-ium-3-yl]methanol?
The IUPAC name of [5-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-4-ium-3-yl]methanol (CID 143044871) is [5-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-4-ium-3-yl]methanol.
What is the SMILES notation for [5-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-4-ium-3-yl]methanol?
The canonical SMILES for [5-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-4-ium-3-yl]methanol is OCc1nsc(-c2ccc(OC(F)(F)F)cc2)[nH+]1.
What is the InChIKey of [5-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-4-ium-3-yl]methanol?
The InChIKey is FTTNFZDKVUNXQE-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H7F3N2O2S/c11-10(12,13)17-7-3-1-6(2-4-7)9-14-8(5-16)15-18-9/h1-4,16H,5H2/p+1.
What are the key properties of [5-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-4-ium-3-yl]methanol?
[5-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-4-ium-3-yl]methanol has a molecular weight of 277.25 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-4-ium-3-yl]methanol is sourced from PubChem (CID 143044871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).