5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-1H-1,2,4-triazole

C10H8F3N3O2S — CID 1487593

IUPAC5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-1H-1,2,4-triazole
SMILESO=S(=O)(Cc1cccc(C(F)(F)F)c1)c1ncn[nH]1
InChIInChI=1S/C10H8F3N3O2S/c11-10(12,13)8-3-1-2-7(4-8)5-19(17,18)9-14-6-15-16-9/h1-4,6H,5H2,(H,14,15,16)
InChIKeyOWWQGDZHHQEVKA-UHFFFAOYSA-N
MW291.25 g/mol
LogP1.80
Rot. Bonds3

About 5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-1H-1,2,4-triazole

5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-1H-1,2,4-triazole (PubChem CID 1487593) has the molecular formula C10H8F3N3O2S and a molecular weight of 291.25 g/mol. Its IUPAC name is 5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-1H-1,2,4-triazole
PubChem CID1487593
Molecular FormulaC10H8F3N3O2S
Molecular Weight291.25 g/mol
Exact Mass291.03
IUPAC Name5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-1H-1,2,4-triazole
SMILESO=S(=O)(Cc1cccc(C(F)(F)F)c1)c1ncn[nH]1
InChIInChI=1S/C10H8F3N3O2S/c11-10(12,13)8-3-1-2-7(4-8)5-19(17,18)9-14-6-15-16-9/h1-4,6H,5H2,(H,14,15,16)
InChIKeyOWWQGDZHHQEVKA-UHFFFAOYSA-N
XLogP1.80
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.25
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-1H-1,2,4-triazole (CID 1487593) is 5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-1H-1,2,4-triazole is O=S(=O)(Cc1cccc(C(F)(F)F)c1)c1ncn[nH]1.
What is the InChIKey of 5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-1H-1,2,4-triazole?
The InChIKey is OWWQGDZHHQEVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3O2S/c11-10(12,13)8-3-1-2-7(4-8)5-19(17,18)9-14-6-15-16-9/h1-4,6H,5H2,(H,14,15,16).
What are the key properties of 5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-1H-1,2,4-triazole?
5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-1H-1,2,4-triazole has a molecular weight of 291.25 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-1H-1,2,4-triazole is sourced from PubChem (CID 1487593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).