(E)-3-(2-ethoxyphenyl)-1-(1-phenyltriazol-4-yl)prop-2-en-1-one

C19H17N3O2 — CID 75379756

IUPAC(E)-3-(2-ethoxyphenyl)-1-(1-phenyltriazol-4-yl)prop-2-en-1-one
SMILESCCOc1ccccc1/C=C/C(=O)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C19H17N3O2/c1-2-24-19-11-7-6-8-15(19)12-13-18(23)17-14-22(21-20-17)16-9-4-3-5-10-16/h3-14H,2H2,1H3/b13-12+
InChIKeyRTGSBRBPEYEPJF-OUKQBFOZSA-N
MW319.36 g/mol
LogP3.56
Rot. Bonds6

About (E)-3-(2-ethoxyphenyl)-1-(1-phenyltriazol-4-yl)prop-2-en-1-one

(E)-3-(2-ethoxyphenyl)-1-(1-phenyltriazol-4-yl)prop-2-en-1-one (PubChem CID 75379756) has the molecular formula C19H17N3O2 and a molecular weight of 319.36 g/mol. Its IUPAC name is (E)-3-(2-ethoxyphenyl)-1-(1-phenyltriazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-ethoxyphenyl)-1-(1-phenyltriazol-4-yl)prop-2-en-1-one
PubChem CID75379756
Molecular FormulaC19H17N3O2
Molecular Weight319.36 g/mol
Exact Mass319.13
IUPAC Name(E)-3-(2-ethoxyphenyl)-1-(1-phenyltriazol-4-yl)prop-2-en-1-one
SMILESCCOc1ccccc1/C=C/C(=O)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C19H17N3O2/c1-2-24-19-11-7-6-8-15(19)12-13-18(23)17-14-22(21-20-17)16-9-4-3-5-10-16/h3-14H,2H2,1H3/b13-12+
InChIKeyRTGSBRBPEYEPJF-OUKQBFOZSA-N
XLogP3.56
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (E)-3-(2-ethoxyphenyl)-1-(1-phenyltriazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2-ethoxyphenyl)-1-(1-phenyltriazol-4-yl)prop-2-en-1-one (CID 75379756) is (E)-3-(2-ethoxyphenyl)-1-(1-phenyltriazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-ethoxyphenyl)-1-(1-phenyltriazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-ethoxyphenyl)-1-(1-phenyltriazol-4-yl)prop-2-en-1-one is CCOc1ccccc1/C=C/C(=O)c1cn(-c2ccccc2)nn1.
What is the InChIKey of (E)-3-(2-ethoxyphenyl)-1-(1-phenyltriazol-4-yl)prop-2-en-1-one?
The InChIKey is RTGSBRBPEYEPJF-OUKQBFOZSA-N. The full InChI is InChI=1S/C19H17N3O2/c1-2-24-19-11-7-6-8-15(19)12-13-18(23)17-14-22(21-20-17)16-9-4-3-5-10-16/h3-14H,2H2,1H3/b13-12+.
What are the key properties of (E)-3-(2-ethoxyphenyl)-1-(1-phenyltriazol-4-yl)prop-2-en-1-one?
(E)-3-(2-ethoxyphenyl)-1-(1-phenyltriazol-4-yl)prop-2-en-1-one has a molecular weight of 319.36 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-ethoxyphenyl)-1-(1-phenyltriazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 75379756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).