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

C15H14F3N3O2 — CID 118674411

IUPACethyl 2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate
SMILESC=C(Cn1cnc(-c2cccc(C(F)(F)F)c2)n1)C(=O)OCC
InChIInChI=1S/C15H14F3N3O2/c1-3-23-14(22)10(2)8-21-9-19-13(20-21)11-5-4-6-12(7-11)15(16,17)18/h4-7,9H,2-3,8H2,1H3
InChIKeyRHOVYZTZSQMWHG-UHFFFAOYSA-N
MW325.29 g/mol
LogP3.08
Rot. Bonds5

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

ethyl 2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate (PubChem CID 118674411) has the molecular formula C15H14F3N3O2 and a molecular weight of 325.29 g/mol. Its IUPAC name is ethyl 2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate
PubChem CID118674411
Molecular FormulaC15H14F3N3O2
Molecular Weight325.29 g/mol
Exact Mass325.10
IUPAC Nameethyl 2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate
SMILESC=C(Cn1cnc(-c2cccc(C(F)(F)F)c2)n1)C(=O)OCC
InChIInChI=1S/C15H14F3N3O2/c1-3-23-14(22)10(2)8-21-9-19-13(20-21)11-5-4-6-12(7-11)15(16,17)18/h4-7,9H,2-3,8H2,1H3
InChIKeyRHOVYZTZSQMWHG-UHFFFAOYSA-N
XLogP3.08
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-3-[3-(3,5-difluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 53386401
2-(3-(3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)prop-1-en-2-yl)-1,3,4-oxadiazole
CID 78425812
Propan-2-yl 2-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate
CID 86294336
3-(3-Phenyl-1H-1,2,4-triazol-1-yl)propionoic acid
CID 12461548
propan-2-yl (Z)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 53385867
propan-2-yl (Z)-3-[3-(3-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503723
3-[3-(3-Methylphenyl)-1,2,4-triazol-1-yl]propanoic acid
CID 12461551
2-[3-(3-Methylphenyl)-1,2,4-triazol-1-yl]acetic acid
CID 12461552
(Z)-isopropyl 3-(3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)acrylate
CID 53386343
(Z)-3-(3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)acrylic acid
CID 86703006
propan-2-yl (Z)-3-[3-(3-fluoro-4-phenylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 53385866
propan-2-yl (Z)-3-[3-[3-carbamoyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 53385671

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate (CID 118674411) is ethyl 2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate is C=C(Cn1cnc(-c2cccc(C(F)(F)F)c2)n1)C(=O)OCC.
What is the InChIKey of ethyl 2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate?
The InChIKey is RHOVYZTZSQMWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O2/c1-3-23-14(22)10(2)8-21-9-19-13(20-21)11-5-4-6-12(7-11)15(16,17)18/h4-7,9H,2-3,8H2,1H3.
What are the key properties of ethyl 2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate?
ethyl 2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate has a molecular weight of 325.29 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate is sourced from PubChem (CID 118674411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).