(E)-3-(3,4-dimethoxyphenyl)-N-(1H-1,2,4-triazol-5-yl)prop-2-enamide

C13H14N4O3 — CID 2329721

IUPAC(E)-3-(3,4-dimethoxyphenyl)-N-(1H-1,2,4-triazol-5-yl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2ncn[nH]2)cc1OC
InChIInChI=1S/C13H14N4O3/c1-19-10-5-3-9(7-11(10)20-2)4-6-12(18)16-13-14-8-15-17-13/h3-8H,1-2H3,(H2,14,15,16,17,18)/b6-4+
InChIKeyQCIKAWVUQPAFED-GQCTYLIASA-N
MW274.28 g/mol
LogP1.47
Rot. Bonds5

About (E)-3-(3,4-dimethoxyphenyl)-N-(1H-1,2,4-triazol-5-yl)prop-2-enamide

(E)-3-(3,4-dimethoxyphenyl)-N-(1H-1,2,4-triazol-5-yl)prop-2-enamide (PubChem CID 2329721) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-N-(1H-1,2,4-triazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-N-(1H-1,2,4-triazol-5-yl)prop-2-enamide
PubChem CID2329721
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-N-(1H-1,2,4-triazol-5-yl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2ncn[nH]2)cc1OC
InChIInChI=1S/C13H14N4O3/c1-19-10-5-3-9(7-11(10)20-2)4-6-12(18)16-13-14-8-15-17-13/h3-8H,1-2H3,(H2,14,15,16,17,18)/b6-4+
InChIKeyQCIKAWVUQPAFED-GQCTYLIASA-N
XLogP1.47
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.47
H-Bond Donors ≤ 52
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-(3,4-dimethoxyphenyl)-N-(5-methyl-1H-pyrazol-3-yl)prop-2-enamide
CID 2426610
(Z)-3-(3,4-dimethoxyphenyl)-N-pyridin-4-ylprop-2-enamide
CID 2306389
(E)-3-(3,4-dimethoxyphenyl)-N-hydroxyprop-2-enamide
CID 6433880
3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 3618998
(E)-3-(3,4-dimethoxyphenyl)-N-(4-methyl-2-pyridinyl)prop-2-enamide
CID 6281110
(E)-3-(3,4-dimethoxyphenyl)prop-2-enehydrazide
CID 6366846
3-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)pyrimidin-5-yl]prop-2-enamide
CID 71960697
(E)-3-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)pyrimidin-5-yl]prop-2-enamide
CID 71789950
(E)-N-(4-tert-butylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 7914176
N-(2,4-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 732460
dimethyl 5-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzene-1,3-dicarboxylate
CID 1328960
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-(1H-1,2,4-triazol-5-yl)prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-(1H-1,2,4-triazol-5-yl)prop-2-enamide (CID 2329721) is (E)-3-(3,4-dimethoxyphenyl)-N-(1H-1,2,4-triazol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-N-(1H-1,2,4-triazol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-N-(1H-1,2,4-triazol-5-yl)prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2ncn[nH]2)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-N-(1H-1,2,4-triazol-5-yl)prop-2-enamide?
The InChIKey is QCIKAWVUQPAFED-GQCTYLIASA-N. The full InChI is InChI=1S/C13H14N4O3/c1-19-10-5-3-9(7-11(10)20-2)4-6-12(18)16-13-14-8-15-17-13/h3-8H,1-2H3,(H2,14,15,16,17,18)/b6-4+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-N-(1H-1,2,4-triazol-5-yl)prop-2-enamide?
(E)-3-(3,4-dimethoxyphenyl)-N-(1H-1,2,4-triazol-5-yl)prop-2-enamide has a molecular weight of 274.28 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-N-(1H-1,2,4-triazol-5-yl)prop-2-enamide is sourced from PubChem (CID 2329721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).