4,4-dimethyl-3-oxo-2-[[4-(1H-1,2,4-triazol-5-yl)anilino]methylidene]pentanenitrile

C16H17N5O — CID 53413452

IUPAC4,4-dimethyl-3-oxo-2-[[4-(1H-1,2,4-triazol-5-yl)anilino]methylidene]pentanenitrile
SMILESCC(C)(C)C(=O)C(C#N)=CNc1ccc(-c2ncn[nH]2)cc1
InChIInChI=1S/C16H17N5O/c1-16(2,3)14(22)12(8-17)9-18-13-6-4-11(5-7-13)15-19-10-20-21-15/h4-7,9-10,18H,1-3H3,(H,19,20,21)
InChIKeyOEGJZOGPZBPNMF-UHFFFAOYSA-N
MW295.35 g/mol
LogP2.91
Rot. Bonds4

About 4,4-dimethyl-3-oxo-2-[[4-(1H-1,2,4-triazol-5-yl)anilino]methylidene]pentanenitrile

4,4-dimethyl-3-oxo-2-[[4-(1H-1,2,4-triazol-5-yl)anilino]methylidene]pentanenitrile (PubChem CID 53413452) has the molecular formula C16H17N5O and a molecular weight of 295.35 g/mol. Its IUPAC name is 4,4-dimethyl-3-oxo-2-[[4-(1H-1,2,4-triazol-5-yl)anilino]methylidene]pentanenitrile.

Molecular Properties

Compound Name4,4-dimethyl-3-oxo-2-[[4-(1H-1,2,4-triazol-5-yl)anilino]methylidene]pentanenitrile
PubChem CID53413452
Molecular FormulaC16H17N5O
Molecular Weight295.35 g/mol
Exact Mass295.14
IUPAC Name4,4-dimethyl-3-oxo-2-[[4-(1H-1,2,4-triazol-5-yl)anilino]methylidene]pentanenitrile
SMILESCC(C)(C)C(=O)C(C#N)=CNc1ccc(-c2ncn[nH]2)cc1
InChIInChI=1S/C16H17N5O/c1-16(2,3)14(22)12(8-17)9-18-13-6-4-11(5-7-13)15-19-10-20-21-15/h4-7,9-10,18H,1-3H3,(H,19,20,21)
InChIKeyOEGJZOGPZBPNMF-UHFFFAOYSA-N
XLogP2.91
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-(anilinomethylidene)-4,4-dimethyl-3-oxopentanenitrile
CID 4069487
(2E)-2-[[4-[(Z)-N-methoxy-C-methylcarbonimidoyl]anilino]methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 6378552
(2E)-2-[[3,5-bis(trifluoromethyl)anilino]methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 2819446
(Z)-2-cyano-N-(4-fluorophenyl)-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide
CID 108851985
methyl 2-cyano-3-(4-methylanilino)prop-2-enoate
CID 73370229
methyl (Z)-2-cyano-3-(4-methylanilino)prop-2-enoate
CID 19628992
(2E)-4,4-dimethyl-2-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylidene]-3-oxopentanenitrile
CID 6128854
2-[[4-fluoro-2-(trifluoromethyl)anilino]methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 5073617
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide
CID 108855710
2,2-dimethyl-N-[4-[2-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-4-yl]phenyl]propanamide
CID 122154728
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide
CID 108815180
(E)-1-(4-chloroanilino)-2,4,4-trimethylpent-1-en-3-one
CID 162454060

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-oxo-2-[[4-(1H-1,2,4-triazol-5-yl)anilino]methylidene]pentanenitrile?
The IUPAC name of 4,4-dimethyl-3-oxo-2-[[4-(1H-1,2,4-triazol-5-yl)anilino]methylidene]pentanenitrile (CID 53413452) is 4,4-dimethyl-3-oxo-2-[[4-(1H-1,2,4-triazol-5-yl)anilino]methylidene]pentanenitrile.
What is the SMILES notation for 4,4-dimethyl-3-oxo-2-[[4-(1H-1,2,4-triazol-5-yl)anilino]methylidene]pentanenitrile?
The canonical SMILES for 4,4-dimethyl-3-oxo-2-[[4-(1H-1,2,4-triazol-5-yl)anilino]methylidene]pentanenitrile is CC(C)(C)C(=O)C(C#N)=CNc1ccc(-c2ncn[nH]2)cc1.
What is the InChIKey of 4,4-dimethyl-3-oxo-2-[[4-(1H-1,2,4-triazol-5-yl)anilino]methylidene]pentanenitrile?
The InChIKey is OEGJZOGPZBPNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O/c1-16(2,3)14(22)12(8-17)9-18-13-6-4-11(5-7-13)15-19-10-20-21-15/h4-7,9-10,18H,1-3H3,(H,19,20,21).
What are the key properties of 4,4-dimethyl-3-oxo-2-[[4-(1H-1,2,4-triazol-5-yl)anilino]methylidene]pentanenitrile?
4,4-dimethyl-3-oxo-2-[[4-(1H-1,2,4-triazol-5-yl)anilino]methylidene]pentanenitrile has a molecular weight of 295.35 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-oxo-2-[[4-(1H-1,2,4-triazol-5-yl)anilino]methylidene]pentanenitrile is sourced from PubChem (CID 53413452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).