(E)-3-(1,3-benzodioxol-5-yl)-N-[4-(5-phenyltriazol-1-yl)phenyl]prop-2-enamide

C24H18N4O3 — CID 6272350

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-[4-(5-phenyltriazol-1-yl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)Nc1ccc(-n2nncc2-c2ccccc2)cc1
InChIInChI=1S/C24H18N4O3/c29-24(13-7-17-6-12-22-23(14-17)31-16-30-22)26-19-8-10-20(11-9-19)28-21(15-25-27-28)18-4-2-1-3-5-18/h1-15H,16H2,(H,26,29)/b13-7+
InChIKeyYPUMUYSXGMJZAC-NTUHNPAUSA-N
MW410.43 g/mol
LogP4.31
Rot. Bonds5

About (E)-3-(1,3-benzodioxol-5-yl)-N-[4-(5-phenyltriazol-1-yl)phenyl]prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-[4-(5-phenyltriazol-1-yl)phenyl]prop-2-enamide (PubChem CID 6272350) has the molecular formula C24H18N4O3 and a molecular weight of 410.43 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[4-(5-phenyltriazol-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-[4-(5-phenyltriazol-1-yl)phenyl]prop-2-enamide
PubChem CID6272350
Molecular FormulaC24H18N4O3
Molecular Weight410.43 g/mol
Exact Mass410.14
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-[4-(5-phenyltriazol-1-yl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)Nc1ccc(-n2nncc2-c2ccccc2)cc1
InChIInChI=1S/C24H18N4O3/c29-24(13-7-17-6-12-22-23(14-17)31-16-30-22)26-19-8-10-20(11-9-19)28-21(15-25-27-28)18-4-2-1-3-5-18/h1-15H,16H2,(H,26,29)/b13-7+
InChIKeyYPUMUYSXGMJZAC-NTUHNPAUSA-N
XLogP4.31
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(1,3-benzodioxol-5-yl)-N-[4-(5-phenyltriazol-1-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[4-(5-phenyltriazol-1-yl)phenyl]prop-2-enamide (CID 6272350) is (E)-3-(1,3-benzodioxol-5-yl)-N-[4-(5-phenyltriazol-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-[4-(5-phenyltriazol-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[4-(5-phenyltriazol-1-yl)phenyl]prop-2-enamide is O=C(/C=C/c1ccc2c(c1)OCO2)Nc1ccc(-n2nncc2-c2ccccc2)cc1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-[4-(5-phenyltriazol-1-yl)phenyl]prop-2-enamide?
The InChIKey is YPUMUYSXGMJZAC-NTUHNPAUSA-N. The full InChI is InChI=1S/C24H18N4O3/c29-24(13-7-17-6-12-22-23(14-17)31-16-30-22)26-19-8-10-20(11-9-19)28-21(15-25-27-28)18-4-2-1-3-5-18/h1-15H,16H2,(H,26,29)/b13-7+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-[4-(5-phenyltriazol-1-yl)phenyl]prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-(5-phenyltriazol-1-yl)phenyl]prop-2-enamide has a molecular weight of 410.43 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-[4-(5-phenyltriazol-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 6272350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).