(E)-3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]prop-2-enoic acid

C12H12N4O2 — CID 82366492

IUPAC(E)-3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]prop-2-enoic acid
SMILESCc1ccc(-n2nnnc2/C=C/C(=O)O)cc1C
InChIInChI=1S/C12H12N4O2/c1-8-3-4-10(7-9(8)2)16-11(13-14-15-16)5-6-12(17)18/h3-7H,1-2H3,(H,17,18)/b6-5+
InChIKeyYYDUIEJCWCYIJR-AATRIKPKSA-N
MW244.25 g/mol
LogP1.38
Rot. Bonds3

About (E)-3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]prop-2-enoic acid

(E)-3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]prop-2-enoic acid (PubChem CID 82366492) has the molecular formula C12H12N4O2 and a molecular weight of 244.25 g/mol. Its IUPAC name is (E)-3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]prop-2-enoic acid
PubChem CID82366492
Molecular FormulaC12H12N4O2
Molecular Weight244.25 g/mol
Exact Mass244.10
IUPAC Name(E)-3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]prop-2-enoic acid
SMILESCc1ccc(-n2nnnc2/C=C/C(=O)O)cc1C
InChIInChI=1S/C12H12N4O2/c1-8-3-4-10(7-9(8)2)16-11(13-14-15-16)5-6-12(17)18/h3-7H,1-2H3,(H,17,18)/b6-5+
InChIKeyYYDUIEJCWCYIJR-AATRIKPKSA-N
XLogP1.38
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.38
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

(E)-3-[1-(3,4-dichlorophenyl)tetrazol-5-yl]prop-2-enoic acid
CID 82366486
(E)-3-[1-(4-chlorophenyl)tetrazol-5-yl]prop-2-enoic acid
CID 82366571
(E)-3-[1-(3-acetylphenyl)tetrazol-5-yl]prop-2-enoic acid
CID 82366534
(E)-3-[1-(4-pyrrolidin-1-ylphenyl)tetrazol-5-yl]prop-2-enoic acid
CID 82366557
2-[5-[(E)-2-carboxyethenyl]tetrazol-1-yl]benzoic acid
CID 82366567
(E)-3-[1-(2-fluorophenyl)tetrazol-5-yl]prop-2-enoic acid
CID 82366497
2-methyl-5-(5-methyltetrazol-1-yl)benzoic acid
CID 63653713
(E)-3-[4-(5-ethyltetrazol-1-yl)phenyl]prop-2-enoic acid
CID 113290745
N,N-dimethyl-2-[1-(4-methylphenyl)tetrazol-5-yl]ethenamine
CID 557780
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
CID 7534557
1-(2,5-dimethylphenyl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7534577
N-[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]benzamide
CID 7661538

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]prop-2-enoic acid (CID 82366492) is (E)-3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]prop-2-enoic acid is Cc1ccc(-n2nnnc2/C=C/C(=O)O)cc1C.
What is the InChIKey of (E)-3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]prop-2-enoic acid?
The InChIKey is YYDUIEJCWCYIJR-AATRIKPKSA-N. The full InChI is InChI=1S/C12H12N4O2/c1-8-3-4-10(7-9(8)2)16-11(13-14-15-16)5-6-12(17)18/h3-7H,1-2H3,(H,17,18)/b6-5+.
What are the key properties of (E)-3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]prop-2-enoic acid?
(E)-3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]prop-2-enoic acid has a molecular weight of 244.25 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 82366492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).