ethyl 2-[[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate

C16H16F3N3O3 — CID 86294535

IUPACethyl 2-[[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate
SMILESC=C(Cn1cnc(-c2cc(OC)cc(C(F)(F)F)c2)n1)C(=O)OCC
InChIInChI=1S/C16H16F3N3O3/c1-4-25-15(23)10(2)8-22-9-20-14(21-22)11-5-12(16(17,18)19)7-13(6-11)24-3/h5-7,9H,2,4,8H2,1,3H3
InChIKeyNRPPGDFFXCTIKK-UHFFFAOYSA-N
MW355.32 g/mol
LogP3.09
Rot. Bonds6

About ethyl 2-[[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate

ethyl 2-[[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate (PubChem CID 86294535) has the molecular formula C16H16F3N3O3 and a molecular weight of 355.32 g/mol. Its IUPAC name is ethyl 2-[[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate
PubChem CID86294535
Molecular FormulaC16H16F3N3O3
Molecular Weight355.32 g/mol
Exact Mass355.11
IUPAC Nameethyl 2-[[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate
SMILESC=C(Cn1cnc(-c2cc(OC)cc(C(F)(F)F)c2)n1)C(=O)OCC
InChIInChI=1S/C16H16F3N3O3/c1-4-25-15(23)10(2)8-22-9-20-14(21-22)11-5-12(16(17,18)19)7-13(6-11)24-3/h5-7,9H,2,4,8H2,1,3H3
InChIKeyNRPPGDFFXCTIKK-UHFFFAOYSA-N
XLogP3.09
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate (CID 86294535) is ethyl 2-[[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate is C=C(Cn1cnc(-c2cc(OC)cc(C(F)(F)F)c2)n1)C(=O)OCC.
What is the InChIKey of ethyl 2-[[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate?
The InChIKey is NRPPGDFFXCTIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O3/c1-4-25-15(23)10(2)8-22-9-20-14(21-22)11-5-12(16(17,18)19)7-13(6-11)24-3/h5-7,9H,2,4,8H2,1,3H3.
What are the key properties of ethyl 2-[[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate?
ethyl 2-[[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate has a molecular weight of 355.32 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate is sourced from PubChem (CID 86294535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).