ethyl (Z)-3-[5-(3-fluorophenyl)tetrazol-1-yl]prop-2-enoate

C12H11FN4O2 — CID 44589723

IUPACethyl (Z)-3-[5-(3-fluorophenyl)tetrazol-1-yl]prop-2-enoate
SMILESCCOC(=O)/C=C\n1nnnc1-c1cccc(F)c1
InChIInChI=1S/C12H11FN4O2/c1-2-19-11(18)6-7-17-12(14-15-16-17)9-4-3-5-10(13)8-9/h3-8H,2H2,1H3/b7-6-
InChIKeyWTFOAGASDCNVMR-SREVYHEPSA-N
MW262.24 g/mol
LogP1.51
Rot. Bonds4

About ethyl (Z)-3-[5-(3-fluorophenyl)tetrazol-1-yl]prop-2-enoate

ethyl (Z)-3-[5-(3-fluorophenyl)tetrazol-1-yl]prop-2-enoate (PubChem CID 44589723) has the molecular formula C12H11FN4O2 and a molecular weight of 262.24 g/mol. Its IUPAC name is ethyl (Z)-3-[5-(3-fluorophenyl)tetrazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[5-(3-fluorophenyl)tetrazol-1-yl]prop-2-enoate
PubChem CID44589723
Molecular FormulaC12H11FN4O2
Molecular Weight262.24 g/mol
Exact Mass262.09
IUPAC Nameethyl (Z)-3-[5-(3-fluorophenyl)tetrazol-1-yl]prop-2-enoate
SMILESCCOC(=O)/C=C\n1nnnc1-c1cccc(F)c1
InChIInChI=1S/C12H11FN4O2/c1-2-19-11(18)6-7-17-12(14-15-16-17)9-4-3-5-10(13)8-9/h3-8H,2H2,1H3/b7-6-
InChIKeyWTFOAGASDCNVMR-SREVYHEPSA-N
XLogP1.51
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.24
LogP ≤ 51.51
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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Related Compounds

ethyl (5-phenyl-1H-tetrazol-1-yl)acetate
CID 676942
ethyl (Z)-3-[3-(3,5-difluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 53386401
ethyl (Z)-3-(5-phenyltetrazol-2-yl)prop-2-enoate
CID 44589601
ethyl (Z)-3-[5-(3-fluorophenyl)tetrazol-2-yl]prop-2-enoate
CID 44589654
ethyl (E)-3-[5-(3-fluorophenyl)tetrazol-2-yl]prop-2-enoate
CID 44589655
ethyl (Z)-3-[5-(3-iodophenyl)tetrazol-2-yl]prop-2-enoate
CID 44589685
ethyl (E)-3-[5-(3-iodophenyl)tetrazol-2-yl]prop-2-enoate
CID 44589686
ethyl (Z)-3-[5-(3-chlorophenyl)tetrazol-1-yl]prop-2-enoate
CID 44589690
ethyl (Z)-3-[5-(4-chlorophenyl)tetrazol-1-yl]prop-2-enoate
CID 44589692
Ethyl 3-(5-phenyltetrazol-1-yl)propanoate
CID 15007252
ethyl (E)-3-(5-phenyltetrazol-2-yl)prop-2-enoate
CID 44589602
ethyl (Z)-3-[5-(2-chlorophenyl)tetrazol-1-yl]prop-2-enoate
CID 44589689

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[5-(3-fluorophenyl)tetrazol-1-yl]prop-2-enoate?
The IUPAC name of ethyl (Z)-3-[5-(3-fluorophenyl)tetrazol-1-yl]prop-2-enoate (CID 44589723) is ethyl (Z)-3-[5-(3-fluorophenyl)tetrazol-1-yl]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[5-(3-fluorophenyl)tetrazol-1-yl]prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-[5-(3-fluorophenyl)tetrazol-1-yl]prop-2-enoate is CCOC(=O)/C=C\n1nnnc1-c1cccc(F)c1.
What is the InChIKey of ethyl (Z)-3-[5-(3-fluorophenyl)tetrazol-1-yl]prop-2-enoate?
The InChIKey is WTFOAGASDCNVMR-SREVYHEPSA-N. The full InChI is InChI=1S/C12H11FN4O2/c1-2-19-11(18)6-7-17-12(14-15-16-17)9-4-3-5-10(13)8-9/h3-8H,2H2,1H3/b7-6-.
What are the key properties of ethyl (Z)-3-[5-(3-fluorophenyl)tetrazol-1-yl]prop-2-enoate?
ethyl (Z)-3-[5-(3-fluorophenyl)tetrazol-1-yl]prop-2-enoate has a molecular weight of 262.24 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[5-(3-fluorophenyl)tetrazol-1-yl]prop-2-enoate is sourced from PubChem (CID 44589723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).