4-azido-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butane-1,2-diol

C8H9F3N4O2S — CID 171879530

IUPAC4-azido-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butane-1,2-diol
SMILES[N-]=[N+]=NCCC(O)C(O)c1nc(C(F)(F)F)cs1
InChIInChI=1S/C8H9F3N4O2S/c9-8(10,11)5-3-18-7(14-5)6(17)4(16)1-2-13-15-12/h3-4,6,16-17H,1-2H2
InChIKeyDFSDOBYQHNDQGE-UHFFFAOYSA-N
MW282.25 g/mol
LogP2.26
Rot. Bonds5

About 4-azido-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butane-1,2-diol

4-azido-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butane-1,2-diol (PubChem CID 171879530) has the molecular formula C8H9F3N4O2S and a molecular weight of 282.25 g/mol. Its IUPAC name is 4-azido-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butane-1,2-diol.

Molecular Properties

Compound Name4-azido-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butane-1,2-diol
PubChem CID171879530
Molecular FormulaC8H9F3N4O2S
Molecular Weight282.25 g/mol
Exact Mass282.04
IUPAC Name4-azido-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butane-1,2-diol
SMILES[N-]=[N+]=NCCC(O)C(O)c1nc(C(F)(F)F)cs1
InChIInChI=1S/C8H9F3N4O2S/c9-8(10,11)5-3-18-7(14-5)6(17)4(16)1-2-13-15-12/h3-4,6,16-17H,1-2H2
InChIKeyDFSDOBYQHNDQGE-UHFFFAOYSA-N
XLogP2.26
TPSA102.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydroxy-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propanenitrile
CID 171870295
tert-butyl N-[3,4-dihydroxy-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butyl]carbamate
CID 171884906
4-azido-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]butane-1,2-diol
CID 171878964
4-azido-1-(2-fluoropyrimidin-5-yl)butane-1,2-diol
CID 171878905
1-[2-amino-5-(trifluoromethyl)phenyl]-4-azidobutane-1,2-diol
CID 171880116
4-azido-1-(2-chlorothiophen-3-yl)butane-1,2-diol
CID 171878862
4-azido-1-(3-methylthiophen-2-yl)butane-1,2-diol
CID 171878860
4-azido-1-(2-chloropyrimidin-5-yl)butane-1,2-diol
CID 171878904
(1R)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanamine
CID 92669559
4-(4-azido-1,2-dihydroxybutyl)benzenesulfonyl fluoride
CID 171879781
4-azido-1-(2,6-difluoro-4-hydroxyphenyl)butane-1,2-diol
CID 171879424
N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]propan-1-amine
CID 167249314

Frequently Asked Questions

What is the IUPAC name of 4-azido-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butane-1,2-diol?
The IUPAC name of 4-azido-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butane-1,2-diol (CID 171879530) is 4-azido-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butane-1,2-diol.
What is the SMILES notation for 4-azido-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butane-1,2-diol?
The canonical SMILES for 4-azido-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butane-1,2-diol is [N-]=[N+]=NCCC(O)C(O)c1nc(C(F)(F)F)cs1.
What is the InChIKey of 4-azido-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butane-1,2-diol?
The InChIKey is DFSDOBYQHNDQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N4O2S/c9-8(10,11)5-3-18-7(14-5)6(17)4(16)1-2-13-15-12/h3-4,6,16-17H,1-2H2.
What are the key properties of 4-azido-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butane-1,2-diol?
4-azido-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butane-1,2-diol has a molecular weight of 282.25 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butane-1,2-diol is sourced from PubChem (CID 171879530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).