(E)-1-[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]-3-pyridin-3-ylprop-2-en-1-one

C24H20N4O2 — CID 155549828

IUPAC(E)-1-[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]-3-pyridin-3-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccnc1)c1ccc(OCc2cn(Cc3ccccc3)nn2)cc1
InChIInChI=1S/C24H20N4O2/c29-24(13-8-19-7-4-14-25-15-19)21-9-11-23(12-10-21)30-18-22-17-28(27-26-22)16-20-5-2-1-3-6-20/h1-15,17H,16,18H2/b13-8+
InChIKeyBTVIJUKWOHQYAU-MDWZMJQESA-N
MW396.45 g/mol
LogP4.20
Rot. Bonds8

About (E)-1-[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]-3-pyridin-3-ylprop-2-en-1-one

(E)-1-[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]-3-pyridin-3-ylprop-2-en-1-one (PubChem CID 155549828) has the molecular formula C24H20N4O2 and a molecular weight of 396.45 g/mol. Its IUPAC name is (E)-1-[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]-3-pyridin-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]-3-pyridin-3-ylprop-2-en-1-one
PubChem CID155549828
Molecular FormulaC24H20N4O2
Molecular Weight396.45 g/mol
Exact Mass396.16
IUPAC Name(E)-1-[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]-3-pyridin-3-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccnc1)c1ccc(OCc2cn(Cc3ccccc3)nn2)cc1
InChIInChI=1S/C24H20N4O2/c29-24(13-8-19-7-4-14-25-15-19)21-9-11-23(12-10-21)30-18-22-17-28(27-26-22)16-20-5-2-1-3-6-20/h1-15,17H,16,18H2/b13-8+
InChIKeyBTVIJUKWOHQYAU-MDWZMJQESA-N
XLogP4.20
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.20
H-Bond Donors ≤ 50
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)-1-[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]-3-pyridin-3-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]-3-pyridin-3-ylprop-2-en-1-one (CID 155549828) is (E)-1-[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]-3-pyridin-3-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]-3-pyridin-3-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]-3-pyridin-3-ylprop-2-en-1-one is O=C(/C=C/c1cccnc1)c1ccc(OCc2cn(Cc3ccccc3)nn2)cc1.
What is the InChIKey of (E)-1-[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]-3-pyridin-3-ylprop-2-en-1-one?
The InChIKey is BTVIJUKWOHQYAU-MDWZMJQESA-N. The full InChI is InChI=1S/C24H20N4O2/c29-24(13-8-19-7-4-14-25-15-19)21-9-11-23(12-10-21)30-18-22-17-28(27-26-22)16-20-5-2-1-3-6-20/h1-15,17H,16,18H2/b13-8+.
What are the key properties of (E)-1-[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]-3-pyridin-3-ylprop-2-en-1-one?
(E)-1-[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]-3-pyridin-3-ylprop-2-en-1-one has a molecular weight of 396.45 g/mol, XLogP of 4.20, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]-3-pyridin-3-ylprop-2-en-1-one is sourced from PubChem (CID 155549828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).