(E)-3-(dimethylamino)-2-[2-(1-methyltriazol-4-yl)cyclopropanecarbonyl]prop-2-enoic acid

C12H16N4O3 — CID 135343929

IUPAC(E)-3-(dimethylamino)-2-[2-(1-methyltriazol-4-yl)cyclopropanecarbonyl]prop-2-enoic acid
SMILESCN(C)/C=C(/C(=O)O)C(=O)C1CC1c1cn(C)nn1
InChIInChI=1S/C12H16N4O3/c1-15(2)5-9(12(18)19)11(17)8-4-7(8)10-6-16(3)14-13-10/h5-8H,4H2,1-3H3,(H,18,19)/b9-5+
InChIKeyUHFXYHAIRIFDFG-WEVVVXLNSA-N
MW264.29 g/mol
LogP0.02
Rot. Bonds5

About (E)-3-(dimethylamino)-2-[2-(1-methyltriazol-4-yl)cyclopropanecarbonyl]prop-2-enoic acid

(E)-3-(dimethylamino)-2-[2-(1-methyltriazol-4-yl)cyclopropanecarbonyl]prop-2-enoic acid (PubChem CID 135343929) has the molecular formula C12H16N4O3 and a molecular weight of 264.29 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-2-[2-(1-methyltriazol-4-yl)cyclopropanecarbonyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-2-[2-(1-methyltriazol-4-yl)cyclopropanecarbonyl]prop-2-enoic acid
PubChem CID135343929
Molecular FormulaC12H16N4O3
Molecular Weight264.29 g/mol
Exact Mass264.12
IUPAC Name(E)-3-(dimethylamino)-2-[2-(1-methyltriazol-4-yl)cyclopropanecarbonyl]prop-2-enoic acid
SMILESCN(C)/C=C(/C(=O)O)C(=O)C1CC1c1cn(C)nn1
InChIInChI=1S/C12H16N4O3/c1-15(2)5-9(12(18)19)11(17)8-4-7(8)10-6-16(3)14-13-10/h5-8H,4H2,1-3H3,(H,18,19)/b9-5+
InChIKeyUHFXYHAIRIFDFG-WEVVVXLNSA-N
XLogP0.02
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(dimethylamino)-2-[2-(1-methyltriazol-4-yl)cyclopropanecarbonyl]prop-2-enoic acid?
The IUPAC name of (E)-3-(dimethylamino)-2-[2-(1-methyltriazol-4-yl)cyclopropanecarbonyl]prop-2-enoic acid (CID 135343929) is (E)-3-(dimethylamino)-2-[2-(1-methyltriazol-4-yl)cyclopropanecarbonyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-(dimethylamino)-2-[2-(1-methyltriazol-4-yl)cyclopropanecarbonyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-(dimethylamino)-2-[2-(1-methyltriazol-4-yl)cyclopropanecarbonyl]prop-2-enoic acid is CN(C)/C=C(/C(=O)O)C(=O)C1CC1c1cn(C)nn1.
What is the InChIKey of (E)-3-(dimethylamino)-2-[2-(1-methyltriazol-4-yl)cyclopropanecarbonyl]prop-2-enoic acid?
The InChIKey is UHFXYHAIRIFDFG-WEVVVXLNSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-15(2)5-9(12(18)19)11(17)8-4-7(8)10-6-16(3)14-13-10/h5-8H,4H2,1-3H3,(H,18,19)/b9-5+.
What are the key properties of (E)-3-(dimethylamino)-2-[2-(1-methyltriazol-4-yl)cyclopropanecarbonyl]prop-2-enoic acid?
(E)-3-(dimethylamino)-2-[2-(1-methyltriazol-4-yl)cyclopropanecarbonyl]prop-2-enoic acid has a molecular weight of 264.29 g/mol, XLogP of 0.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-2-[2-(1-methyltriazol-4-yl)cyclopropanecarbonyl]prop-2-enoic acid is sourced from PubChem (CID 135343929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).