ethyl (E)-2-cyano-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enoate

C21H15F3N4O3 — CID 90443033

IUPACethyl (E)-2-cyano-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C21H15F3N4O3/c1-2-30-20(29)16(12-25)11-14-3-5-15(6-4-14)19-26-13-28(27-19)17-7-9-18(10-8-17)31-21(22,23)24/h3-11,13H,2H2,1H3/b16-11+
InChIKeyIMBFOQBILVXEAZ-LFIBNONCSA-N
MW428.37 g/mol
LogP4.30
Rot. Bonds6

About ethyl (E)-2-cyano-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enoate

ethyl (E)-2-cyano-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enoate (PubChem CID 90443033) has the molecular formula C21H15F3N4O3 and a molecular weight of 428.37 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enoate
PubChem CID90443033
Molecular FormulaC21H15F3N4O3
Molecular Weight428.37 g/mol
Exact Mass428.11
IUPAC Nameethyl (E)-2-cyano-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C21H15F3N4O3/c1-2-30-20(29)16(12-25)11-14-3-5-15(6-4-14)19-26-13-28(27-19)17-7-9-18(10-8-17)31-21(22,23)24/h3-11,13H,2H2,1H3/b16-11+
InChIKeyIMBFOQBILVXEAZ-LFIBNONCSA-N
XLogP4.30
TPSA90.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.37
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (E)-2-cyano-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enoate with MolForge

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Related Compounds

(E)-2-cyano-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enoic acid
CID 153251222
ethyl 2-cyano-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate
CID 75864718
ethyl (E)-2-methyl-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]prop-2-enoate
CID 90439633
ethane;2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetamide
CID 144727692
2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetamide
CID 144727693
2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]acetic acid
CID 137374080
ethoxycarbonyl 4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]benzoate
CID 118652313
3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-2-enoic acid
CID 90404144
2-methyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-2-enoic acid
CID 90404204
ethyl (Z)-2-cyano-3-(4-ethylphenyl)prop-2-enoate
CID 6379099
1-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]cyclopropan-1-amine
CID 90412866
4-methyl-3-oxo-2-[[4-(trifluoromethoxy)phenyl]methylidene]pentanenitrile
CID 76865709

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enoate (CID 90443033) is ethyl (E)-2-cyano-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enoate is CCOC(=O)/C(C#N)=C/c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.
What is the InChIKey of ethyl (E)-2-cyano-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enoate?
The InChIKey is IMBFOQBILVXEAZ-LFIBNONCSA-N. The full InChI is InChI=1S/C21H15F3N4O3/c1-2-30-20(29)16(12-25)11-14-3-5-15(6-4-14)19-26-13-28(27-19)17-7-9-18(10-8-17)31-21(22,23)24/h3-11,13H,2H2,1H3/b16-11+.
What are the key properties of ethyl (E)-2-cyano-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enoate?
ethyl (E)-2-cyano-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enoate has a molecular weight of 428.37 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 90443033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).