3-(4-methoxyphenyl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile

C22H21N5O2 — CID 5052223

IUPAC3-(4-methoxyphenyl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
SMILESCOc1ccc(C=C(C#N)c2nnc(N3CCOCC3)n2-c2ccccc2)cc1
InChIInChI=1S/C22H21N5O2/c1-28-20-9-7-17(8-10-20)15-18(16-23)21-24-25-22(26-11-13-29-14-12-26)27(21)19-5-3-2-4-6-19/h2-10,15H,11-14H2,1H3
InChIKeyGCGJDVQPHYSWOC-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.18
Rot. Bonds5

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

3-(4-methoxyphenyl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile (PubChem CID 5052223) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
PubChem CID5052223
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name3-(4-methoxyphenyl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
SMILESCOc1ccc(C=C(C#N)c2nnc(N3CCOCC3)n2-c2ccccc2)cc1
InChIInChI=1S/C22H21N5O2/c1-28-20-9-7-17(8-10-20)15-18(16-23)21-24-25-22(26-11-13-29-14-12-26)27(21)19-5-3-2-4-6-19/h2-10,15H,11-14H2,1H3
InChIKeyGCGJDVQPHYSWOC-UHFFFAOYSA-N
XLogP3.18
TPSA76.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile?
The IUPAC name of 3-(4-methoxyphenyl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile (CID 5052223) is 3-(4-methoxyphenyl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(4-methoxyphenyl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile?
The canonical SMILES for 3-(4-methoxyphenyl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile is COc1ccc(C=C(C#N)c2nnc(N3CCOCC3)n2-c2ccccc2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile?
The InChIKey is GCGJDVQPHYSWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-28-20-9-7-17(8-10-20)15-18(16-23)21-24-25-22(26-11-13-29-14-12-26)27(21)19-5-3-2-4-6-19/h2-10,15H,11-14H2,1H3.
What are the key properties of 3-(4-methoxyphenyl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile?
3-(4-methoxyphenyl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile has a molecular weight of 387.44 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile is sourced from PubChem (CID 5052223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).