4,4-dimethyl-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-oxopentanenitrile

C19H23N5O2 — CID 7741708

IUPAC4,4-dimethyl-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-oxopentanenitrile
SMILESCC(C)(C)C(=O)C(C#N)c1nnc(N2CCOCC2)n1-c1ccccc1
InChIInChI=1S/C19H23N5O2/c1-19(2,3)16(25)15(13-20)17-21-22-18(23-9-11-26-12-10-23)24(17)14-7-5-4-6-8-14/h4-8,15H,9-12H2,1-3H3
InChIKeyYMSFEPXVRYPERF-UHFFFAOYSA-N
MW353.43 g/mol
LogP2.33
Rot. Bonds4

About 4,4-dimethyl-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-oxopentanenitrile

4,4-dimethyl-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-oxopentanenitrile (PubChem CID 7741708) has the molecular formula C19H23N5O2 and a molecular weight of 353.43 g/mol. Its IUPAC name is 4,4-dimethyl-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-oxopentanenitrile.

Molecular Properties

Compound Name4,4-dimethyl-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-oxopentanenitrile
PubChem CID7741708
Molecular FormulaC19H23N5O2
Molecular Weight353.43 g/mol
Exact Mass353.19
IUPAC Name4,4-dimethyl-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-oxopentanenitrile
SMILESCC(C)(C)C(=O)C(C#N)c1nnc(N2CCOCC2)n1-c1ccccc1
InChIInChI=1S/C19H23N5O2/c1-19(2,3)16(25)15(13-20)17-21-22-18(23-9-11-26-12-10-23)24(17)14-7-5-4-6-8-14/h4-8,15H,9-12H2,1-3H3
InChIKeyYMSFEPXVRYPERF-UHFFFAOYSA-N
XLogP2.33
TPSA84.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-oxopentanenitrile?
The IUPAC name of 4,4-dimethyl-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-oxopentanenitrile (CID 7741708) is 4,4-dimethyl-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-oxopentanenitrile.
What is the SMILES notation for 4,4-dimethyl-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-oxopentanenitrile?
The canonical SMILES for 4,4-dimethyl-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-oxopentanenitrile is CC(C)(C)C(=O)C(C#N)c1nnc(N2CCOCC2)n1-c1ccccc1.
What is the InChIKey of 4,4-dimethyl-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-oxopentanenitrile?
The InChIKey is YMSFEPXVRYPERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2/c1-19(2,3)16(25)15(13-20)17-21-22-18(23-9-11-26-12-10-23)24(17)14-7-5-4-6-8-14/h4-8,15H,9-12H2,1-3H3.
What are the key properties of 4,4-dimethyl-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-oxopentanenitrile?
4,4-dimethyl-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-oxopentanenitrile has a molecular weight of 353.43 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-oxopentanenitrile is sourced from PubChem (CID 7741708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).