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

C11H11F3N4O2S2 — CID 166264491

IUPAC2-[(1-cyclopropyltriazol-4-yl)methylsulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole
SMILESO=S(=O)(Cc1cn(C2CC2)nn1)Cc1nc(C(F)(F)F)cs1
InChIInChI=1S/C11H11F3N4O2S2/c12-11(13,14)9-4-21-10(15-9)6-22(19,20)5-7-3-18(17-16-7)8-1-2-8/h3-4,8H,1-2,5-6H2
InChIKeyNJQLPFGRSUZWCE-UHFFFAOYSA-N
MW352.36 g/mol
LogP2.20
Rot. Bonds5

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

2-[(1-cyclopropyltriazol-4-yl)methylsulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole (PubChem CID 166264491) has the molecular formula C11H11F3N4O2S2 and a molecular weight of 352.36 g/mol. Its IUPAC name is 2-[(1-cyclopropyltriazol-4-yl)methylsulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[(1-cyclopropyltriazol-4-yl)methylsulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole
PubChem CID166264491
Molecular FormulaC11H11F3N4O2S2
Molecular Weight352.36 g/mol
Exact Mass352.03
IUPAC Name2-[(1-cyclopropyltriazol-4-yl)methylsulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole
SMILESO=S(=O)(Cc1cn(C2CC2)nn1)Cc1nc(C(F)(F)F)cs1
InChIInChI=1S/C11H11F3N4O2S2/c12-11(13,14)9-4-21-10(15-9)6-22(19,20)5-7-3-18(17-16-7)8-1-2-8/h3-4,8H,1-2,5-6H2
InChIKeyNJQLPFGRSUZWCE-UHFFFAOYSA-N
XLogP2.20
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-cyclopropyltriazol-4-yl)methylsulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole?
The IUPAC name of 2-[(1-cyclopropyltriazol-4-yl)methylsulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole (CID 166264491) is 2-[(1-cyclopropyltriazol-4-yl)methylsulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole.
What is the SMILES notation for 2-[(1-cyclopropyltriazol-4-yl)methylsulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole?
The canonical SMILES for 2-[(1-cyclopropyltriazol-4-yl)methylsulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole is O=S(=O)(Cc1cn(C2CC2)nn1)Cc1nc(C(F)(F)F)cs1.
What is the InChIKey of 2-[(1-cyclopropyltriazol-4-yl)methylsulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole?
The InChIKey is NJQLPFGRSUZWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N4O2S2/c12-11(13,14)9-4-21-10(15-9)6-22(19,20)5-7-3-18(17-16-7)8-1-2-8/h3-4,8H,1-2,5-6H2.
What are the key properties of 2-[(1-cyclopropyltriazol-4-yl)methylsulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole?
2-[(1-cyclopropyltriazol-4-yl)methylsulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole has a molecular weight of 352.36 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-cyclopropyltriazol-4-yl)methylsulfonylmethyl]-4-(trifluoromethyl)-1,3-thiazole is sourced from PubChem (CID 166264491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).