5-(2-ethylbutyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazole

C16H20F3N3O — CID 68593958

IUPAC5-(2-ethylbutyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazole
SMILESCCC(CC)Cc1ncnn1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H20F3N3O/c1-3-12(4-2)9-15-20-11-21-22(15)10-13-5-7-14(8-6-13)23-16(17,18)19/h5-8,11-12H,3-4,9-10H2,1-2H3
InChIKeyAGRJWURKNUIEFR-UHFFFAOYSA-N
MW327.35 g/mol
LogP4.20
Rot. Bonds7

About 5-(2-ethylbutyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazole

5-(2-ethylbutyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazole (PubChem CID 68593958) has the molecular formula C16H20F3N3O and a molecular weight of 327.35 g/mol. Its IUPAC name is 5-(2-ethylbutyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name5-(2-ethylbutyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazole
PubChem CID68593958
Molecular FormulaC16H20F3N3O
Molecular Weight327.35 g/mol
Exact Mass327.16
IUPAC Name5-(2-ethylbutyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazole
SMILESCCC(CC)Cc1ncnn1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H20F3N3O/c1-3-12(4-2)9-15-20-11-21-22(15)10-13-5-7-14(8-6-13)23-16(17,18)19/h5-8,11-12H,3-4,9-10H2,1-2H3
InChIKeyAGRJWURKNUIEFR-UHFFFAOYSA-N
XLogP4.20
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-ethylbutyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazole?
The IUPAC name of 5-(2-ethylbutyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazole (CID 68593958) is 5-(2-ethylbutyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazole.
What is the SMILES notation for 5-(2-ethylbutyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazole?
The canonical SMILES for 5-(2-ethylbutyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazole is CCC(CC)Cc1ncnn1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 5-(2-ethylbutyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazole?
The InChIKey is AGRJWURKNUIEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O/c1-3-12(4-2)9-15-20-11-21-22(15)10-13-5-7-14(8-6-13)23-16(17,18)19/h5-8,11-12H,3-4,9-10H2,1-2H3.
What are the key properties of 5-(2-ethylbutyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazole?
5-(2-ethylbutyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazole has a molecular weight of 327.35 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethylbutyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazole is sourced from PubChem (CID 68593958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).