2-[(1-methyltriazol-4-yl)methylsulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole

C9H9F3N4O2S2 — CID 166188697

IUPAC2-[(1-methyltriazol-4-yl)methylsulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole
SMILESCn1cc(CS(=O)(=O)Cc2nc(C(F)(F)F)cs2)nn1
InChIInChI=1S/C9H9F3N4O2S2/c1-16-2-6(14-15-16)4-20(17,18)5-8-13-7(3-19-8)9(10,11)12/h2-3H,4-5H2,1H3
InChIKeyWEDGQXOCWAEEEL-UHFFFAOYSA-N
MW326.33 g/mol
LogP1.41
Rot. Bonds4

About 2-[(1-methyltriazol-4-yl)methylsulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole

2-[(1-methyltriazol-4-yl)methylsulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole (PubChem CID 166188697) has the molecular formula C9H9F3N4O2S2 and a molecular weight of 326.33 g/mol. Its IUPAC name is 2-[(1-methyltriazol-4-yl)methylsulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[(1-methyltriazol-4-yl)methylsulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole
PubChem CID166188697
Molecular FormulaC9H9F3N4O2S2
Molecular Weight326.33 g/mol
Exact Mass326.01
IUPAC Name2-[(1-methyltriazol-4-yl)methylsulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole
SMILESCn1cc(CS(=O)(=O)Cc2nc(C(F)(F)F)cs2)nn1
InChIInChI=1S/C9H9F3N4O2S2/c1-16-2-6(14-15-16)4-20(17,18)5-8-13-7(3-19-8)9(10,11)12/h2-3H,4-5H2,1H3
InChIKeyWEDGQXOCWAEEEL-UHFFFAOYSA-N
XLogP1.41
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methyltriazol-4-yl)methylsulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole?
The IUPAC name of 2-[(1-methyltriazol-4-yl)methylsulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole (CID 166188697) is 2-[(1-methyltriazol-4-yl)methylsulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole.
What is the SMILES notation for 2-[(1-methyltriazol-4-yl)methylsulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole?
The canonical SMILES for 2-[(1-methyltriazol-4-yl)methylsulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole is Cn1cc(CS(=O)(=O)Cc2nc(C(F)(F)F)cs2)nn1.
What is the InChIKey of 2-[(1-methyltriazol-4-yl)methylsulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole?
The InChIKey is WEDGQXOCWAEEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N4O2S2/c1-16-2-6(14-15-16)4-20(17,18)5-8-13-7(3-19-8)9(10,11)12/h2-3H,4-5H2,1H3.
What are the key properties of 2-[(1-methyltriazol-4-yl)methylsulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole?
2-[(1-methyltriazol-4-yl)methylsulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole has a molecular weight of 326.33 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyltriazol-4-yl)methylsulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole is sourced from PubChem (CID 166188697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).