ethyl (E)-3-(5-benzyltetrazol-1-yl)prop-2-enoate

C13H14N4O2 — CID 139234812

IUPACethyl (E)-3-(5-benzyltetrazol-1-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/n1nnnc1Cc1ccccc1
InChIInChI=1S/C13H14N4O2/c1-2-19-13(18)8-9-17-12(14-15-16-17)10-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3/b9-8+
InChIKeySKAFLSBCAICKDD-CMDGGOBGSA-N
MW258.28 g/mol
LogP1.30
Rot. Bonds5

About ethyl (E)-3-(5-benzyltetrazol-1-yl)prop-2-enoate

ethyl (E)-3-(5-benzyltetrazol-1-yl)prop-2-enoate (PubChem CID 139234812) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is ethyl (E)-3-(5-benzyltetrazol-1-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(5-benzyltetrazol-1-yl)prop-2-enoate
PubChem CID139234812
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Nameethyl (E)-3-(5-benzyltetrazol-1-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/n1nnnc1Cc1ccccc1
InChIInChI=1S/C13H14N4O2/c1-2-19-13(18)8-9-17-12(14-15-16-17)10-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3/b9-8+
InChIKeySKAFLSBCAICKDD-CMDGGOBGSA-N
XLogP1.30
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.30
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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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(5-benzyltetrazol-1-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(5-benzyltetrazol-1-yl)prop-2-enoate (CID 139234812) is ethyl (E)-3-(5-benzyltetrazol-1-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(5-benzyltetrazol-1-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(5-benzyltetrazol-1-yl)prop-2-enoate is CCOC(=O)/C=C/n1nnnc1Cc1ccccc1.
What is the InChIKey of ethyl (E)-3-(5-benzyltetrazol-1-yl)prop-2-enoate?
The InChIKey is SKAFLSBCAICKDD-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-2-19-13(18)8-9-17-12(14-15-16-17)10-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3/b9-8+.
What are the key properties of ethyl (E)-3-(5-benzyltetrazol-1-yl)prop-2-enoate?
ethyl (E)-3-(5-benzyltetrazol-1-yl)prop-2-enoate has a molecular weight of 258.28 g/mol, XLogP of 1.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(5-benzyltetrazol-1-yl)prop-2-enoate is sourced from PubChem (CID 139234812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).