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

C16H16F3N3O2 — CID 118673295

IUPACethyl 2-[[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate
SMILESC=C(Cn1cnc(-c2cc(C)cc(C(F)(F)F)c2)n1)C(=O)OCC
InChIInChI=1S/C16H16F3N3O2/c1-4-24-15(23)11(3)8-22-9-20-14(21-22)12-5-10(2)6-13(7-12)16(17,18)19/h5-7,9H,3-4,8H2,1-2H3
InChIKeyBRZHSKWTRUYHQZ-UHFFFAOYSA-N
MW339.32 g/mol
LogP3.39
Rot. Bonds5

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

ethyl 2-[[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate (PubChem CID 118673295) has the molecular formula C16H16F3N3O2 and a molecular weight of 339.32 g/mol. Its IUPAC name is ethyl 2-[[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate
PubChem CID118673295
Molecular FormulaC16H16F3N3O2
Molecular Weight339.32 g/mol
Exact Mass339.12
IUPAC Nameethyl 2-[[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate
SMILESC=C(Cn1cnc(-c2cc(C)cc(C(F)(F)F)c2)n1)C(=O)OCC
InChIInChI=1S/C16H16F3N3O2/c1-4-24-15(23)11(3)8-22-9-20-14(21-22)12-5-10(2)6-13(7-12)16(17,18)19/h5-7,9H,3-4,8H2,1-2H3
InChIKeyBRZHSKWTRUYHQZ-UHFFFAOYSA-N
XLogP3.39
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 53.39
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

9-Methyl-2-phenyl-5,9-dihydro-[1,2,4]triazolo[5,1-a]isoquinoline-6-carboxylic acid methyl ester
CID 44311471
ethyl (Z)-3-[3-(3,5-difluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 53386401
Propan-2-yl 2-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate
CID 86294336
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
Ethyl 2-[[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate
CID 86294535
3-[3-(3-Methylphenyl)-1,2,4-triazol-1-yl]propanoic acid
CID 12461551
(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
propan-2-yl (Z)-3-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 53386291

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate (CID 118673295) is ethyl 2-[[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate is C=C(Cn1cnc(-c2cc(C)cc(C(F)(F)F)c2)n1)C(=O)OCC.
What is the InChIKey of ethyl 2-[[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate?
The InChIKey is BRZHSKWTRUYHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O2/c1-4-24-15(23)11(3)8-22-9-20-14(21-22)12-5-10(2)6-13(7-12)16(17,18)19/h5-7,9H,3-4,8H2,1-2H3.
What are the key properties of ethyl 2-[[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate?
ethyl 2-[[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate has a molecular weight of 339.32 g/mol, XLogP of 3.39, 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-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate is sourced from PubChem (CID 118673295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).