ethyl (E)-3-(5-phenyltetrazol-2-yl)prop-2-enoate

C12H12N4O2 — CID 44589602

IUPACethyl (E)-3-(5-phenyltetrazol-2-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/n1nnc(-c2ccccc2)n1
InChIInChI=1S/C12H12N4O2/c1-2-18-11(17)8-9-16-14-12(13-15-16)10-6-4-3-5-7-10/h3-9H,2H2,1H3/b9-8+
InChIKeyCFTIEVZHOMMXRG-CMDGGOBGSA-N
MW244.25 g/mol
LogP1.37
Rot. Bonds4

About ethyl (E)-3-(5-phenyltetrazol-2-yl)prop-2-enoate

ethyl (E)-3-(5-phenyltetrazol-2-yl)prop-2-enoate (PubChem CID 44589602) has the molecular formula C12H12N4O2 and a molecular weight of 244.25 g/mol. Its IUPAC name is ethyl (E)-3-(5-phenyltetrazol-2-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(5-phenyltetrazol-2-yl)prop-2-enoate
PubChem CID44589602
Molecular FormulaC12H12N4O2
Molecular Weight244.25 g/mol
Exact Mass244.10
IUPAC Nameethyl (E)-3-(5-phenyltetrazol-2-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/n1nnc(-c2ccccc2)n1
InChIInChI=1S/C12H12N4O2/c1-2-18-11(17)8-9-16-14-12(13-15-16)10-6-4-3-5-7-10/h3-9H,2H2,1H3/b9-8+
InChIKeyCFTIEVZHOMMXRG-CMDGGOBGSA-N
XLogP1.37
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.37
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-2H-tetrazol-2-yl)acetate
CID 583011
Propan-2-yl 2-(5-phenyltetrazol-2-yl)acetate
CID 2902401
3-(5-p-Tolyl-tetrazol-2-yl)-propionic acid methyl ester
CID 654834
Ethyl 3-(5-phenyltetrazol-2-yl)propanoate
CID 43365476
ethyl (Z)-3-(5-phenyltetrazol-2-yl)prop-2-enoate
CID 44589601
ethyl (Z)-3-[5-(2-chlorophenyl)tetrazol-2-yl]prop-2-enoate
CID 44589605
ethyl (E)-3-[5-(2-chlorophenyl)tetrazol-2-yl]prop-2-enoate
CID 44589606
ethyl (Z)-3-[5-(3-chlorophenyl)tetrazol-2-yl]prop-2-enoate
CID 44589607
ethyl (E)-3-[5-(3-chlorophenyl)tetrazol-2-yl]prop-2-enoate
CID 44589651
ethyl (Z)-3-[5-(4-chlorophenyl)tetrazol-2-yl]prop-2-enoate
CID 44589652
ethyl (E)-3-[5-(4-chlorophenyl)tetrazol-2-yl]prop-2-enoate
CID 44589653
ethyl (Z)-3-[5-(3-fluorophenyl)tetrazol-2-yl]prop-2-enoate
CID 44589654

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(5-phenyltetrazol-2-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(5-phenyltetrazol-2-yl)prop-2-enoate (CID 44589602) is ethyl (E)-3-(5-phenyltetrazol-2-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(5-phenyltetrazol-2-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(5-phenyltetrazol-2-yl)prop-2-enoate is CCOC(=O)/C=C/n1nnc(-c2ccccc2)n1.
What is the InChIKey of ethyl (E)-3-(5-phenyltetrazol-2-yl)prop-2-enoate?
The InChIKey is CFTIEVZHOMMXRG-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H12N4O2/c1-2-18-11(17)8-9-16-14-12(13-15-16)10-6-4-3-5-7-10/h3-9H,2H2,1H3/b9-8+.
What are the key properties of ethyl (E)-3-(5-phenyltetrazol-2-yl)prop-2-enoate?
ethyl (E)-3-(5-phenyltetrazol-2-yl)prop-2-enoate has a molecular weight of 244.25 g/mol, XLogP of 1.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(5-phenyltetrazol-2-yl)prop-2-enoate is sourced from PubChem (CID 44589602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).