5-methylsulfonyl-2-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanyl-1,3-thiazole

C12H8F3N5O2S3 — CID 18709385

IUPAC5-methylsulfonyl-2-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanyl-1,3-thiazole
SMILESCS(=O)(=O)c1cnc(Sc2nnnn2-c2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C12H8F3N5O2S3/c1-25(21,22)9-6-16-11(23-9)24-10-17-18-19-20(10)8-4-2-3-7(5-8)12(13,14)15/h2-6H,1H3
InChIKeyWNXBVOKOOSTTRB-UHFFFAOYSA-N
MW407.42 g/mol
LogP2.69
Rot. Bonds4

About 5-methylsulfonyl-2-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanyl-1,3-thiazole

5-methylsulfonyl-2-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanyl-1,3-thiazole (PubChem CID 18709385) has the molecular formula C12H8F3N5O2S3 and a molecular weight of 407.42 g/mol. Its IUPAC name is 5-methylsulfonyl-2-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanyl-1,3-thiazole.

Molecular Properties

Compound Name5-methylsulfonyl-2-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanyl-1,3-thiazole
PubChem CID18709385
Molecular FormulaC12H8F3N5O2S3
Molecular Weight407.42 g/mol
Exact Mass406.98
IUPAC Name5-methylsulfonyl-2-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanyl-1,3-thiazole
SMILESCS(=O)(=O)c1cnc(Sc2nnnn2-c2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C12H8F3N5O2S3/c1-25(21,22)9-6-16-11(23-9)24-10-17-18-19-20(10)8-4-2-3-7(5-8)12(13,14)15/h2-6H,1H3
InChIKeyWNXBVOKOOSTTRB-UHFFFAOYSA-N
XLogP2.69
TPSA90.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-2-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanyl-1,3-thiazole?
The IUPAC name of 5-methylsulfonyl-2-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanyl-1,3-thiazole (CID 18709385) is 5-methylsulfonyl-2-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanyl-1,3-thiazole.
What is the SMILES notation for 5-methylsulfonyl-2-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanyl-1,3-thiazole?
The canonical SMILES for 5-methylsulfonyl-2-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanyl-1,3-thiazole is CS(=O)(=O)c1cnc(Sc2nnnn2-c2cccc(C(F)(F)F)c2)s1.
What is the InChIKey of 5-methylsulfonyl-2-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanyl-1,3-thiazole?
The InChIKey is WNXBVOKOOSTTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N5O2S3/c1-25(21,22)9-6-16-11(23-9)24-10-17-18-19-20(10)8-4-2-3-7(5-8)12(13,14)15/h2-6H,1H3.
What are the key properties of 5-methylsulfonyl-2-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanyl-1,3-thiazole?
5-methylsulfonyl-2-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanyl-1,3-thiazole has a molecular weight of 407.42 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-2-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanyl-1,3-thiazole is sourced from PubChem (CID 18709385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).