5-(2H-tetrazol-5-yl)-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazole

C8H6F3N5OS2 — CID 150426441

IUPAC5-(2H-tetrazol-5-yl)-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazole
SMILESO=S(CCC(F)=C(F)F)c1ncc(-c2nn[nH]n2)s1
InChIInChI=1S/C8H6F3N5OS2/c9-4(6(10)11)1-2-19(17)8-12-3-5(18-8)7-13-15-16-14-7/h3H,1-2H2,(H,13,14,15,16)
InChIKeyHIVYFQIGGVDQOI-UHFFFAOYSA-N
MW309.30 g/mol
LogP1.90
Rot. Bonds5

About 5-(2H-tetrazol-5-yl)-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazole

5-(2H-tetrazol-5-yl)-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazole (PubChem CID 150426441) has the molecular formula C8H6F3N5OS2 and a molecular weight of 309.30 g/mol. Its IUPAC name is 5-(2H-tetrazol-5-yl)-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazole.

Molecular Properties

Compound Name5-(2H-tetrazol-5-yl)-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazole
PubChem CID150426441
Molecular FormulaC8H6F3N5OS2
Molecular Weight309.30 g/mol
Exact Mass309.00
IUPAC Name5-(2H-tetrazol-5-yl)-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazole
SMILESO=S(CCC(F)=C(F)F)c1ncc(-c2nn[nH]n2)s1
InChIInChI=1S/C8H6F3N5OS2/c9-4(6(10)11)1-2-19(17)8-12-3-5(18-8)7-13-15-16-14-7/h3H,1-2H2,(H,13,14,15,16)
InChIKeyHIVYFQIGGVDQOI-UHFFFAOYSA-N
XLogP1.90
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2H-tetrazol-5-yl)-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazole?
The IUPAC name of 5-(2H-tetrazol-5-yl)-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazole (CID 150426441) is 5-(2H-tetrazol-5-yl)-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazole.
What is the SMILES notation for 5-(2H-tetrazol-5-yl)-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazole?
The canonical SMILES for 5-(2H-tetrazol-5-yl)-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazole is O=S(CCC(F)=C(F)F)c1ncc(-c2nn[nH]n2)s1.
What is the InChIKey of 5-(2H-tetrazol-5-yl)-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazole?
The InChIKey is HIVYFQIGGVDQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3N5OS2/c9-4(6(10)11)1-2-19(17)8-12-3-5(18-8)7-13-15-16-14-7/h3H,1-2H2,(H,13,14,15,16).
What are the key properties of 5-(2H-tetrazol-5-yl)-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazole?
5-(2H-tetrazol-5-yl)-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazole has a molecular weight of 309.30 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2H-tetrazol-5-yl)-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazole is sourced from PubChem (CID 150426441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).