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

C10H6ClF3N2O2S — CID 22229274

IUPAC[3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]methanol
SMILESOCc1nc(-c2ccc(OC(F)(F)F)c(Cl)c2)ns1
InChIInChI=1S/C10H6ClF3N2O2S/c11-6-3-5(9-15-8(4-17)19-16-9)1-2-7(6)18-10(12,13)14/h1-3,17H,4H2
InChIKeyNIVHHRCFNFCGSK-UHFFFAOYSA-N
MW310.68 g/mol
LogP3.25
Rot. Bonds3

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

[3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]methanol (PubChem CID 22229274) has the molecular formula C10H6ClF3N2O2S and a molecular weight of 310.68 g/mol. Its IUPAC name is [3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]methanol.

Molecular Properties

Compound Name[3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]methanol
PubChem CID22229274
Molecular FormulaC10H6ClF3N2O2S
Molecular Weight310.68 g/mol
Exact Mass309.98
IUPAC Name[3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]methanol
SMILESOCc1nc(-c2ccc(OC(F)(F)F)c(Cl)c2)ns1
InChIInChI=1S/C10H6ClF3N2O2S/c11-6-3-5(9-15-8(4-17)19-16-9)1-2-7(6)18-10(12,13)14/h1-3,17H,4H2
InChIKeyNIVHHRCFNFCGSK-UHFFFAOYSA-N
XLogP3.25
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.68
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(4-Trifluoromethoxyphenyl)[1,2,4]thiadiazol-5-yl]methanol
CID 16756658
[5-(4-Trifluoromethoxyphenyl)[1,2,4]thiadiazol-3-yl]methanol
CID 16756775
Ethyl 3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-5-carboxylate
CID 21018911
5-(Bromomethyl)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole
CID 22229250
3-[3-Chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-5-carboxylic acid
CID 22229277
5-(Chloromethyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole
CID 22229305
5-(Methoxymethyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole
CID 118071455
[3-[3-Chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]methanethiol
CID 141117204
[5-[4-(Trifluoromethoxy)phenyl]-1,2,4-thiadiazol-4-ium-3-yl]methanol
CID 143044871
Methylphosphane;[3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]methanol
CID 143044892
5-(Propan-2-yloxymethyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole
CID 152954208
[3-[3-Chloro-4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methanol
CID 168480531

Frequently Asked Questions

What is the IUPAC name of [3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]methanol?
The IUPAC name of [3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]methanol (CID 22229274) is [3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]methanol.
What is the SMILES notation for [3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]methanol?
The canonical SMILES for [3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]methanol is OCc1nc(-c2ccc(OC(F)(F)F)c(Cl)c2)ns1.
What is the InChIKey of [3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]methanol?
The InChIKey is NIVHHRCFNFCGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF3N2O2S/c11-6-3-5(9-15-8(4-17)19-16-9)1-2-7(6)18-10(12,13)14/h1-3,17H,4H2.
What are the key properties of [3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]methanol?
[3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]methanol has a molecular weight of 310.68 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]methanol is sourced from PubChem (CID 22229274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).