3-(7-methoxy-1-benzofuran-2-yl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile

C24H21N5O3 — CID 76862677

IUPAC3-(7-methoxy-1-benzofuran-2-yl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
SMILESCOc1cccc2cc(C=C(C#N)c3nnc(N4CCOCC4)n3-c3ccccc3)oc12
InChIInChI=1S/C24H21N5O3/c1-30-21-9-5-6-17-14-20(32-22(17)21)15-18(16-25)23-26-27-24(28-10-12-31-13-11-28)29(23)19-7-3-2-4-8-19/h2-9,14-15H,10-13H2,1H3
InChIKeyQWDVQKVZUZIQHQ-UHFFFAOYSA-N
MW427.46 g/mol
LogP3.92
Rot. Bonds5

About 3-(7-methoxy-1-benzofuran-2-yl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile

3-(7-methoxy-1-benzofuran-2-yl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile (PubChem CID 76862677) has the molecular formula C24H21N5O3 and a molecular weight of 427.46 g/mol. Its IUPAC name is 3-(7-methoxy-1-benzofuran-2-yl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(7-methoxy-1-benzofuran-2-yl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
PubChem CID76862677
Molecular FormulaC24H21N5O3
Molecular Weight427.46 g/mol
Exact Mass427.16
IUPAC Name3-(7-methoxy-1-benzofuran-2-yl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
SMILESCOc1cccc2cc(C=C(C#N)c3nnc(N4CCOCC4)n3-c3ccccc3)oc12
InChIInChI=1S/C24H21N5O3/c1-30-21-9-5-6-17-14-20(32-22(17)21)15-18(16-25)23-26-27-24(28-10-12-31-13-11-28)29(23)19-7-3-2-4-8-19/h2-9,14-15H,10-13H2,1H3
InChIKeyQWDVQKVZUZIQHQ-UHFFFAOYSA-N
XLogP3.92
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2,4-dimethoxyphenyl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
CID 6042744
3-(4-methoxyphenyl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
CID 5052223
3-(3-bromo-4-methoxyphenyl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
CID 74646362
(Z)-3-[4-[(E)-2-cyano-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)ethenyl]phenyl]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
CID 99708009
2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-pyridin-4-ylprop-2-enenitrile
CID 3651506
(Z)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-(3,4,5-trifluorophenyl)prop-2-enenitrile
CID 86886508
2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-pyridin-2-ylprop-2-enenitrile
CID 4264934
3-hydroxy-4-[(4-methoxyphenyl)methylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)pent-2-enedinitrile
CID 5044109
(Z)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
CID 44601712
3-(2-methyl-1H-indol-3-yl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
CID 4688071
2-benzoyl-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enenitrile
CID 4995240
3-[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 4864388

Frequently Asked Questions

What is the IUPAC name of 3-(7-methoxy-1-benzofuran-2-yl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile?
The IUPAC name of 3-(7-methoxy-1-benzofuran-2-yl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile (CID 76862677) is 3-(7-methoxy-1-benzofuran-2-yl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(7-methoxy-1-benzofuran-2-yl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile?
The canonical SMILES for 3-(7-methoxy-1-benzofuran-2-yl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile is COc1cccc2cc(C=C(C#N)c3nnc(N4CCOCC4)n3-c3ccccc3)oc12.
What is the InChIKey of 3-(7-methoxy-1-benzofuran-2-yl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile?
The InChIKey is QWDVQKVZUZIQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3/c1-30-21-9-5-6-17-14-20(32-22(17)21)15-18(16-25)23-26-27-24(28-10-12-31-13-11-28)29(23)19-7-3-2-4-8-19/h2-9,14-15H,10-13H2,1H3.
What are the key properties of 3-(7-methoxy-1-benzofuran-2-yl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile?
3-(7-methoxy-1-benzofuran-2-yl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile has a molecular weight of 427.46 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methoxy-1-benzofuran-2-yl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile is sourced from PubChem (CID 76862677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).