ethyl 3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]propanoate

C20H18F3N3O2 — CID 90404073

IUPACethyl 3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(-c2ncn(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C20H18F3N3O2/c1-2-28-18(27)12-5-14-3-6-15(7-4-14)19-24-13-26(25-19)17-10-8-16(9-11-17)20(21,22)23/h3-4,6-11,13H,2,5,12H2,1H3
InChIKeyMPMXVAXNXFGWJV-UHFFFAOYSA-N
MW389.38 g/mol
LogP4.45
Rot. Bonds6

About ethyl 3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]propanoate

ethyl 3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]propanoate (PubChem CID 90404073) has the molecular formula C20H18F3N3O2 and a molecular weight of 389.38 g/mol. Its IUPAC name is ethyl 3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]propanoate
PubChem CID90404073
Molecular FormulaC20H18F3N3O2
Molecular Weight389.38 g/mol
Exact Mass389.14
IUPAC Nameethyl 3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(-c2ncn(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C20H18F3N3O2/c1-2-28-18(27)12-5-14-3-6-15(7-4-14)19-24-13-26(25-19)17-10-8-16(9-11-17)20(21,22)23/h3-4,6-11,13H,2,5,12H2,1H3
InChIKeyMPMXVAXNXFGWJV-UHFFFAOYSA-N
XLogP4.45
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]propanoate?
The IUPAC name of ethyl 3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]propanoate (CID 90404073) is ethyl 3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]propanoate?
The canonical SMILES for ethyl 3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]propanoate is CCOC(=O)CCc1ccc(-c2ncn(-c3ccc(C(F)(F)F)cc3)n2)cc1.
What is the InChIKey of ethyl 3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]propanoate?
The InChIKey is MPMXVAXNXFGWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O2/c1-2-28-18(27)12-5-14-3-6-15(7-4-14)19-24-13-26(25-19)17-10-8-16(9-11-17)20(21,22)23/h3-4,6-11,13H,2,5,12H2,1H3.
What are the key properties of ethyl 3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]propanoate?
ethyl 3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]propanoate has a molecular weight of 389.38 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]propanoate is sourced from PubChem (CID 90404073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).