(E)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-oxo-5-phenylpent-4-enenitrile

C23H21N5O2 — CID 60528149

IUPAC(E)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-oxo-5-phenylpent-4-enenitrile
SMILESN#CC(C(=O)/C=C/c1ccccc1)c1nnc(N2CCOCC2)n1-c1ccccc1
InChIInChI=1S/C23H21N5O2/c24-17-20(21(29)12-11-18-7-3-1-4-8-18)22-25-26-23(27-13-15-30-16-14-27)28(22)19-9-5-2-6-10-19/h1-12,20H,13-16H2/b12-11+
InChIKeyYOBURBOSLNJNRL-VAWYXSNFSA-N
MW399.45 g/mol
LogP2.99
Rot. Bonds6

About (E)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-oxo-5-phenylpent-4-enenitrile

(E)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-oxo-5-phenylpent-4-enenitrile (PubChem CID 60528149) has the molecular formula C23H21N5O2 and a molecular weight of 399.45 g/mol. Its IUPAC name is (E)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-oxo-5-phenylpent-4-enenitrile.

Molecular Properties

Compound Name(E)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-oxo-5-phenylpent-4-enenitrile
PubChem CID60528149
Molecular FormulaC23H21N5O2
Molecular Weight399.45 g/mol
Exact Mass399.17
IUPAC Name(E)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-oxo-5-phenylpent-4-enenitrile
SMILESN#CC(C(=O)/C=C/c1ccccc1)c1nnc(N2CCOCC2)n1-c1ccccc1
InChIInChI=1S/C23H21N5O2/c24-17-20(21(29)12-11-18-7-3-1-4-8-18)22-25-26-23(27-13-15-30-16-14-27)28(22)19-9-5-2-6-10-19/h1-12,20H,13-16H2/b12-11+
InChIKeyYOBURBOSLNJNRL-VAWYXSNFSA-N
XLogP2.99
TPSA84.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-oxo-5-phenylpent-4-enenitrile with MolForge

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Related Compounds

4,4-dimethyl-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-oxopentanenitrile
CID 7741708
(2S)-2-cyano-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-N-(pyridin-4-ylmethyl)acetamide
CID 97253762
(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
3-(4-methoxyphenyl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
CID 5052223
(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
1,5-bis(4-morpholin-4-ylphenyl)penta-1,4-dien-3-one
CID 57031748
2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)phenol
CID 3068028
(E)-N-(2-morpholin-4-ylphenyl)-3-phenylprop-2-enamide
CID 6253583
3-(3-bromo-4-methoxyphenyl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
CID 74646362
(2S)-N-(4-morpholin-4-ylphenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 40966971

Frequently Asked Questions

What is the IUPAC name of (E)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-oxo-5-phenylpent-4-enenitrile?
The IUPAC name of (E)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-oxo-5-phenylpent-4-enenitrile (CID 60528149) is (E)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-oxo-5-phenylpent-4-enenitrile.
What is the SMILES notation for (E)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-oxo-5-phenylpent-4-enenitrile?
The canonical SMILES for (E)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-oxo-5-phenylpent-4-enenitrile is N#CC(C(=O)/C=C/c1ccccc1)c1nnc(N2CCOCC2)n1-c1ccccc1.
What is the InChIKey of (E)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-oxo-5-phenylpent-4-enenitrile?
The InChIKey is YOBURBOSLNJNRL-VAWYXSNFSA-N. The full InChI is InChI=1S/C23H21N5O2/c24-17-20(21(29)12-11-18-7-3-1-4-8-18)22-25-26-23(27-13-15-30-16-14-27)28(22)19-9-5-2-6-10-19/h1-12,20H,13-16H2/b12-11+.
What are the key properties of (E)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-oxo-5-phenylpent-4-enenitrile?
(E)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-oxo-5-phenylpent-4-enenitrile has a molecular weight of 399.45 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-oxo-5-phenylpent-4-enenitrile is sourced from PubChem (CID 60528149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).