(E)-1-[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]-3-(3-fluoro-4-methylpiperazin-1-yl)prop-2-en-1-one

C24H26FN5O2 — CID 155544748

IUPAC(E)-1-[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]-3-(3-fluoro-4-methylpiperazin-1-yl)prop-2-en-1-one
SMILESCN1CCN(/C=C/C(=O)c2ccc(OCc3cn(Cc4ccccc4)nn3)cc2)CC1F
InChIInChI=1S/C24H26FN5O2/c1-28-13-14-29(17-24(28)25)12-11-23(31)20-7-9-22(10-8-20)32-18-21-16-30(27-26-21)15-19-5-3-2-4-6-19/h2-12,16,24H,13-15,17-18H2,1H3/b12-11+
InChIKeyAWCSOKMOBQQEDC-VAWYXSNFSA-N
MW435.50 g/mol
LogP3.14
Rot. Bonds8

About (E)-1-[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]-3-(3-fluoro-4-methylpiperazin-1-yl)prop-2-en-1-one

(E)-1-[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]-3-(3-fluoro-4-methylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 155544748) has the molecular formula C24H26FN5O2 and a molecular weight of 435.50 g/mol. Its IUPAC name is (E)-1-[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]-3-(3-fluoro-4-methylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]-3-(3-fluoro-4-methylpiperazin-1-yl)prop-2-en-1-one
PubChem CID155544748
Molecular FormulaC24H26FN5O2
Molecular Weight435.50 g/mol
Exact Mass435.21
IUPAC Name(E)-1-[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]-3-(3-fluoro-4-methylpiperazin-1-yl)prop-2-en-1-one
SMILESCN1CCN(/C=C/C(=O)c2ccc(OCc3cn(Cc4ccccc4)nn3)cc2)CC1F
InChIInChI=1S/C24H26FN5O2/c1-28-13-14-29(17-24(28)25)12-11-23(31)20-7-9-22(10-8-20)32-18-21-16-30(27-26-21)15-19-5-3-2-4-6-19/h2-12,16,24H,13-15,17-18H2,1H3/b12-11+
InChIKeyAWCSOKMOBQQEDC-VAWYXSNFSA-N
XLogP3.14
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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-(3-fluoro-4-methylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]-3-(3-fluoro-4-methylpiperazin-1-yl)prop-2-en-1-one (CID 155544748) is (E)-1-[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]-3-(3-fluoro-4-methylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]-3-(3-fluoro-4-methylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]-3-(3-fluoro-4-methylpiperazin-1-yl)prop-2-en-1-one is CN1CCN(/C=C/C(=O)c2ccc(OCc3cn(Cc4ccccc4)nn3)cc2)CC1F.
What is the InChIKey of (E)-1-[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]-3-(3-fluoro-4-methylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is AWCSOKMOBQQEDC-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H26FN5O2/c1-28-13-14-29(17-24(28)25)12-11-23(31)20-7-9-22(10-8-20)32-18-21-16-30(27-26-21)15-19-5-3-2-4-6-19/h2-12,16,24H,13-15,17-18H2,1H3/b12-11+.
What are the key properties of (E)-1-[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]-3-(3-fluoro-4-methylpiperazin-1-yl)prop-2-en-1-one?
(E)-1-[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]-3-(3-fluoro-4-methylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 435.50 g/mol, XLogP of 3.14, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]-3-(3-fluoro-4-methylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 155544748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).