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

C12H12F3N3O — CID 71247900

IUPAC5-[3-propan-2-yloxy-2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole
SMILESCC(C)Oc1cccc(-c2ncn[nH]2)c1C(F)(F)F
InChIInChI=1S/C12H12F3N3O/c1-7(2)19-9-5-3-4-8(10(9)12(13,14)15)11-16-6-17-18-11/h3-7H,1-2H3,(H,16,17,18)
InChIKeyGIWNMEGSTPCRHG-UHFFFAOYSA-N
MW271.24 g/mol
LogP3.28
Rot. Bonds3

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

5-[3-propan-2-yloxy-2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole (PubChem CID 71247900) has the molecular formula C12H12F3N3O and a molecular weight of 271.24 g/mol. Its IUPAC name is 5-[3-propan-2-yloxy-2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[3-propan-2-yloxy-2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole
PubChem CID71247900
Molecular FormulaC12H12F3N3O
Molecular Weight271.24 g/mol
Exact Mass271.09
IUPAC Name5-[3-propan-2-yloxy-2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole
SMILESCC(C)Oc1cccc(-c2ncn[nH]2)c1C(F)(F)F
InChIInChI=1S/C12H12F3N3O/c1-7(2)19-9-5-3-4-8(10(9)12(13,14)15)11-16-6-17-18-11/h3-7H,1-2H3,(H,16,17,18)
InChIKeyGIWNMEGSTPCRHG-UHFFFAOYSA-N
XLogP3.28
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[3-propan-2-yloxy-2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[3-propan-2-yloxy-2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole (CID 71247900) is 5-[3-propan-2-yloxy-2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[3-propan-2-yloxy-2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[3-propan-2-yloxy-2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole is CC(C)Oc1cccc(-c2ncn[nH]2)c1C(F)(F)F.
What is the InChIKey of 5-[3-propan-2-yloxy-2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole?
The InChIKey is GIWNMEGSTPCRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O/c1-7(2)19-9-5-3-4-8(10(9)12(13,14)15)11-16-6-17-18-11/h3-7H,1-2H3,(H,16,17,18).
What are the key properties of 5-[3-propan-2-yloxy-2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole?
5-[3-propan-2-yloxy-2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole has a molecular weight of 271.24 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-propan-2-yloxy-2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole is sourced from PubChem (CID 71247900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).