(E)-3-[4-(5-ethyltetrazol-1-yl)phenyl]prop-2-enoic acid

C12H12N4O2 — CID 113290745

IUPAC(E)-3-[4-(5-ethyltetrazol-1-yl)phenyl]prop-2-enoic acid
SMILESCCc1nnnn1-c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C12H12N4O2/c1-2-11-13-14-15-16(11)10-6-3-9(4-7-10)5-8-12(17)18/h3-8H,2H2,1H3,(H,17,18)/b8-5+
InChIKeyVWMOAGKQVPJKEH-VMPITWQZSA-N
MW244.25 g/mol
LogP1.32
Rot. Bonds4

About (E)-3-[4-(5-ethyltetrazol-1-yl)phenyl]prop-2-enoic acid

(E)-3-[4-(5-ethyltetrazol-1-yl)phenyl]prop-2-enoic acid (PubChem CID 113290745) has the molecular formula C12H12N4O2 and a molecular weight of 244.25 g/mol. Its IUPAC name is (E)-3-[4-(5-ethyltetrazol-1-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(5-ethyltetrazol-1-yl)phenyl]prop-2-enoic acid
PubChem CID113290745
Molecular FormulaC12H12N4O2
Molecular Weight244.25 g/mol
Exact Mass244.10
IUPAC Name(E)-3-[4-(5-ethyltetrazol-1-yl)phenyl]prop-2-enoic acid
SMILESCCc1nnnn1-c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C12H12N4O2/c1-2-11-13-14-15-16(11)10-6-3-9(4-7-10)5-8-12(17)18/h3-8H,2H2,1H3,(H,17,18)/b8-5+
InChIKeyVWMOAGKQVPJKEH-VMPITWQZSA-N
XLogP1.32
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(5-ethyltetrazol-1-yl)phenyl]acetic acid
CID 43617238
(E)-3-[4-(5-cyclopropyltetrazol-1-yl)phenyl]prop-2-enoic acid
CID 113290743
(E)-3-[4-(1,2,4-triazol-4-yl)phenyl]prop-2-enoic acid
CID 115342576
(E)-3-[1-(4-chlorophenyl)tetrazol-5-yl]prop-2-enoic acid
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4-(5-ethyltetrazol-1-yl)-2-methoxybenzoic acid
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N-[(1-phenyltetrazol-5-yl)methyl]ethanamine
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(E)-3-[1-(4-pyrrolidin-1-ylphenyl)tetrazol-5-yl]prop-2-enoic acid
CID 82366557
(E)-3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]prop-2-enoic acid
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(E)-3-[4-(3,3-diethylazetidin-1-yl)phenyl]prop-2-enoic acid
CID 113290768
ethanol;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid
CID 159734710
(Z)-1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 30936964
(E)-1-[4-[5-[4,6-bis[1-[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl]tetrazol-5-yl]-1,3,5-triazin-2-yl]tetrazol-1-yl]phenyl]-3-(4-methylphenyl)prop-2-en-1-one
CID 155542150

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(5-ethyltetrazol-1-yl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(5-ethyltetrazol-1-yl)phenyl]prop-2-enoic acid (CID 113290745) is (E)-3-[4-(5-ethyltetrazol-1-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(5-ethyltetrazol-1-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(5-ethyltetrazol-1-yl)phenyl]prop-2-enoic acid is CCc1nnnn1-c1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-(5-ethyltetrazol-1-yl)phenyl]prop-2-enoic acid?
The InChIKey is VWMOAGKQVPJKEH-VMPITWQZSA-N. The full InChI is InChI=1S/C12H12N4O2/c1-2-11-13-14-15-16(11)10-6-3-9(4-7-10)5-8-12(17)18/h3-8H,2H2,1H3,(H,17,18)/b8-5+.
What are the key properties of (E)-3-[4-(5-ethyltetrazol-1-yl)phenyl]prop-2-enoic acid?
(E)-3-[4-(5-ethyltetrazol-1-yl)phenyl]prop-2-enoic acid has a molecular weight of 244.25 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(5-ethyltetrazol-1-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 113290745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).