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

C10H8F3N3O — CID 70565393

IUPAC5-[3-methoxy-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole
SMILESCOc1cc(-c2ncn[nH]2)cc(C(F)(F)F)c1
InChIInChI=1S/C10H8F3N3O/c1-17-8-3-6(9-14-5-15-16-9)2-7(4-8)10(11,12)13/h2-5H,1H3,(H,14,15,16)
InChIKeyRZNOQMNFMSUNQJ-UHFFFAOYSA-N
MW243.19 g/mol
LogP2.50
Rot. Bonds2

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

5-[3-methoxy-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole (PubChem CID 70565393) has the molecular formula C10H8F3N3O and a molecular weight of 243.19 g/mol. Its IUPAC name is 5-[3-methoxy-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[3-methoxy-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole
PubChem CID70565393
Molecular FormulaC10H8F3N3O
Molecular Weight243.19 g/mol
Exact Mass243.06
IUPAC Name5-[3-methoxy-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole
SMILESCOc1cc(-c2ncn[nH]2)cc(C(F)(F)F)c1
InChIInChI=1S/C10H8F3N3O/c1-17-8-3-6(9-14-5-15-16-9)2-7(4-8)10(11,12)13/h2-5H,1H3,(H,14,15,16)
InChIKeyRZNOQMNFMSUNQJ-UHFFFAOYSA-N
XLogP2.50
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.19
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[3-(methoxymethoxy)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole
CID 66996465
5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazole;ethane
CID 142400279
[3-(1H-1,2,4-triazol-5-yl)-5-(trifluoromethyl)phenyl]methanamine
CID 90938835
5-[3-ethyl-5-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole
CID 174958066
5-(3-tert-butylphenyl)-1H-1,2,4-triazole
CID 58412583
CID 175917746
CID 175917746
1-methyl-3-(1H-1,2,4-triazol-5-yl)-5-[3-(trifluoromethyl)phenyl]pyridin-4-one
CID 70513834
1-methoxy-3-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)benzene
CID 166607829
3-[3-methoxy-5-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene
CID 171974952
5-[3-[4-(trifluoromethoxy)phenyl]phenyl]-1H-1,2,4-triazole
CID 175871586
5-[4-methyl-2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole
CID 174633891
1-methoxy-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzene
CID 121297371

Frequently Asked Questions

What is the IUPAC name of 5-[3-methoxy-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[3-methoxy-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole (CID 70565393) is 5-[3-methoxy-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[3-methoxy-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[3-methoxy-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole is COc1cc(-c2ncn[nH]2)cc(C(F)(F)F)c1.
What is the InChIKey of 5-[3-methoxy-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole?
The InChIKey is RZNOQMNFMSUNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3O/c1-17-8-3-6(9-14-5-15-16-9)2-7(4-8)10(11,12)13/h2-5H,1H3,(H,14,15,16).
What are the key properties of 5-[3-methoxy-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole?
5-[3-methoxy-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole has a molecular weight of 243.19 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-methoxy-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole is sourced from PubChem (CID 70565393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).