2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole

C9H9F3N4O2S2 — CID 75496223

IUPAC2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole
SMILESCCc1nc(S(=O)(=O)Cc2nc(C(F)(F)F)cs2)n[nH]1
InChIInChI=1S/C9H9F3N4O2S2/c1-2-6-14-8(16-15-6)20(17,18)4-7-13-5(3-19-7)9(10,11)12/h3H,2,4H2,1H3,(H,14,15,16)
InChIKeyFDHFNMODHUHROG-UHFFFAOYSA-N
MW326.33 g/mol
LogP1.82
Rot. Bonds4

About 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole

2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole (PubChem CID 75496223) has the molecular formula C9H9F3N4O2S2 and a molecular weight of 326.33 g/mol. Its IUPAC name is 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole
PubChem CID75496223
Molecular FormulaC9H9F3N4O2S2
Molecular Weight326.33 g/mol
Exact Mass326.01
IUPAC Name2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole
SMILESCCc1nc(S(=O)(=O)Cc2nc(C(F)(F)F)cs2)n[nH]1
InChIInChI=1S/C9H9F3N4O2S2/c1-2-6-14-8(16-15-6)20(17,18)4-7-13-5(3-19-7)9(10,11)12/h3H,2,4H2,1H3,(H,14,15,16)
InChIKeyFDHFNMODHUHROG-UHFFFAOYSA-N
XLogP1.82
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole?
The IUPAC name of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole (CID 75496223) is 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole.
What is the SMILES notation for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole?
The canonical SMILES for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole is CCc1nc(S(=O)(=O)Cc2nc(C(F)(F)F)cs2)n[nH]1.
What is the InChIKey of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole?
The InChIKey is FDHFNMODHUHROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N4O2S2/c1-2-6-14-8(16-15-6)20(17,18)4-7-13-5(3-19-7)9(10,11)12/h3H,2,4H2,1H3,(H,14,15,16).
What are the key properties of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole?
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole has a molecular weight of 326.33 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole is sourced from PubChem (CID 75496223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).