ethyl 3-[2-[(4-methyltriazol-1-yl)methyl]-4-(trifluoromethyl)phenyl]propanoate

C16H18F3N3O2 — CID 126720517

IUPACethyl 3-[2-[(4-methyltriazol-1-yl)methyl]-4-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(C(F)(F)F)cc1Cn1cc(C)nn1
InChIInChI=1S/C16H18F3N3O2/c1-3-24-15(23)7-5-12-4-6-14(16(17,18)19)8-13(12)10-22-9-11(2)20-21-22/h4,6,8-9H,3,5,7,10H2,1-2H3
InChIKeyGUFJDXLRKAYASD-UHFFFAOYSA-N
MW341.33 g/mol
LogP3.15
Rot. Bonds6

About ethyl 3-[2-[(4-methyltriazol-1-yl)methyl]-4-(trifluoromethyl)phenyl]propanoate

ethyl 3-[2-[(4-methyltriazol-1-yl)methyl]-4-(trifluoromethyl)phenyl]propanoate (PubChem CID 126720517) has the molecular formula C16H18F3N3O2 and a molecular weight of 341.33 g/mol. Its IUPAC name is ethyl 3-[2-[(4-methyltriazol-1-yl)methyl]-4-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-[(4-methyltriazol-1-yl)methyl]-4-(trifluoromethyl)phenyl]propanoate
PubChem CID126720517
Molecular FormulaC16H18F3N3O2
Molecular Weight341.33 g/mol
Exact Mass341.14
IUPAC Nameethyl 3-[2-[(4-methyltriazol-1-yl)methyl]-4-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(C(F)(F)F)cc1Cn1cc(C)nn1
InChIInChI=1S/C16H18F3N3O2/c1-3-24-15(23)7-5-12-4-6-14(16(17,18)19)8-13(12)10-22-9-11(2)20-21-22/h4,6,8-9H,3,5,7,10H2,1-2H3
InChIKeyGUFJDXLRKAYASD-UHFFFAOYSA-N
XLogP3.15
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[(4-methyltriazol-1-yl)methyl]-4-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of ethyl 3-[2-[(4-methyltriazol-1-yl)methyl]-4-(trifluoromethyl)phenyl]propanoate (CID 126720517) is ethyl 3-[2-[(4-methyltriazol-1-yl)methyl]-4-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for ethyl 3-[2-[(4-methyltriazol-1-yl)methyl]-4-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for ethyl 3-[2-[(4-methyltriazol-1-yl)methyl]-4-(trifluoromethyl)phenyl]propanoate is CCOC(=O)CCc1ccc(C(F)(F)F)cc1Cn1cc(C)nn1.
What is the InChIKey of ethyl 3-[2-[(4-methyltriazol-1-yl)methyl]-4-(trifluoromethyl)phenyl]propanoate?
The InChIKey is GUFJDXLRKAYASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O2/c1-3-24-15(23)7-5-12-4-6-14(16(17,18)19)8-13(12)10-22-9-11(2)20-21-22/h4,6,8-9H,3,5,7,10H2,1-2H3.
What are the key properties of ethyl 3-[2-[(4-methyltriazol-1-yl)methyl]-4-(trifluoromethyl)phenyl]propanoate?
ethyl 3-[2-[(4-methyltriazol-1-yl)methyl]-4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 341.33 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[(4-methyltriazol-1-yl)methyl]-4-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 126720517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).