(2E)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-4-(1,2,4-triazol-1-yl)pentanenitrile

C16H16N4O2 — CID 1478719

IUPAC(2E)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-4-(1,2,4-triazol-1-yl)pentanenitrile
SMILESCOc1ccc(/C=C(\C#N)C(=O)C(C)(C)n2cncn2)cc1
InChIInChI=1S/C16H16N4O2/c1-16(2,20-11-18-10-19-20)15(21)13(9-17)8-12-4-6-14(22-3)7-5-12/h4-8,10-11H,1-3H3/b13-8+
InChIKeyJHVUZBPMWMFMIK-MDWZMJQESA-N
MW296.33 g/mol
LogP2.20
Rot. Bonds5

About (2E)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-4-(1,2,4-triazol-1-yl)pentanenitrile

(2E)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-4-(1,2,4-triazol-1-yl)pentanenitrile (PubChem CID 1478719) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is (2E)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-4-(1,2,4-triazol-1-yl)pentanenitrile.

Molecular Properties

Compound Name(2E)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-4-(1,2,4-triazol-1-yl)pentanenitrile
PubChem CID1478719
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC Name(2E)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-4-(1,2,4-triazol-1-yl)pentanenitrile
SMILESCOc1ccc(/C=C(\C#N)C(=O)C(C)(C)n2cncn2)cc1
InChIInChI=1S/C16H16N4O2/c1-16(2,20-11-18-10-19-20)15(21)13(9-17)8-12-4-6-14(22-3)7-5-12/h4-8,10-11H,1-3H3/b13-8+
InChIKeyJHVUZBPMWMFMIK-MDWZMJQESA-N
XLogP2.20
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-[(4-chlorophenyl)methylidene]-4-methyl-3-oxo-4-(1,2,4-triazol-1-yl)pentanenitrile
CID 1483665
(2Z)-2-[(4-methoxyphenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 2324707
(Z)-2-cyano-3-(4-methoxyphenyl)-N,N-dimethylprop-2-enamide
CID 5375025
(2E)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile
CID 47241601
(Z)-2-cyano-3-(4-methoxyphenyl)-N-methylprop-2-enamide
CID 19183442
(E)-2-cyano-3-(4-methoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 6034042
2-[(4-hydroxyphenyl)methylidene]-3-[(4-methoxyphenyl)methylidene]butanedinitrile
CID 85101046
4-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate
CID 8828787
3-(4-methoxyphenyl)-2-(1-methylpyrrole-2-carbonyl)prop-2-enenitrile
CID 53396548
benzhydryl (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7506296
(Z)-2-(2,6-dichlorobenzoyl)-3-(4-methoxyphenyl)prop-2-enenitrile
CID 47046373
(E)-N-carbamothioyl-2-cyano-3-(4-methoxyphenyl)prop-2-enamide
CID 15257743

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-4-(1,2,4-triazol-1-yl)pentanenitrile?
The IUPAC name of (2E)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-4-(1,2,4-triazol-1-yl)pentanenitrile (CID 1478719) is (2E)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-4-(1,2,4-triazol-1-yl)pentanenitrile.
What is the SMILES notation for (2E)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-4-(1,2,4-triazol-1-yl)pentanenitrile?
The canonical SMILES for (2E)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-4-(1,2,4-triazol-1-yl)pentanenitrile is COc1ccc(/C=C(\C#N)C(=O)C(C)(C)n2cncn2)cc1.
What is the InChIKey of (2E)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-4-(1,2,4-triazol-1-yl)pentanenitrile?
The InChIKey is JHVUZBPMWMFMIK-MDWZMJQESA-N. The full InChI is InChI=1S/C16H16N4O2/c1-16(2,20-11-18-10-19-20)15(21)13(9-17)8-12-4-6-14(22-3)7-5-12/h4-8,10-11H,1-3H3/b13-8+.
What are the key properties of (2E)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-4-(1,2,4-triazol-1-yl)pentanenitrile?
(2E)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-4-(1,2,4-triazol-1-yl)pentanenitrile has a molecular weight of 296.33 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-4-(1,2,4-triazol-1-yl)pentanenitrile is sourced from PubChem (CID 1478719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).