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

C15H13ClN4O — CID 1483665

IUPAC(2E)-2-[(4-chlorophenyl)methylidene]-4-methyl-3-oxo-4-(1,2,4-triazol-1-yl)pentanenitrile
SMILESCC(C)(C(=O)/C(C#N)=C/c1ccc(Cl)cc1)n1cncn1
InChIInChI=1S/C15H13ClN4O/c1-15(2,20-10-18-9-19-20)14(21)12(8-17)7-11-3-5-13(16)6-4-11/h3-7,9-10H,1-2H3/b12-7+
InChIKeyFSAKEIRWUMWPLL-KPKJPENVSA-N
MW300.75 g/mol
LogP2.84
Rot. Bonds4

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

(2E)-2-[(4-chlorophenyl)methylidene]-4-methyl-3-oxo-4-(1,2,4-triazol-1-yl)pentanenitrile (PubChem CID 1483665) has the molecular formula C15H13ClN4O and a molecular weight of 300.75 g/mol. Its IUPAC name is (2E)-2-[(4-chlorophenyl)methylidene]-4-methyl-3-oxo-4-(1,2,4-triazol-1-yl)pentanenitrile.

Molecular Properties

Compound Name(2E)-2-[(4-chlorophenyl)methylidene]-4-methyl-3-oxo-4-(1,2,4-triazol-1-yl)pentanenitrile
PubChem CID1483665
Molecular FormulaC15H13ClN4O
Molecular Weight300.75 g/mol
Exact Mass300.08
IUPAC Name(2E)-2-[(4-chlorophenyl)methylidene]-4-methyl-3-oxo-4-(1,2,4-triazol-1-yl)pentanenitrile
SMILESCC(C)(C(=O)/C(C#N)=C/c1ccc(Cl)cc1)n1cncn1
InChIInChI=1S/C15H13ClN4O/c1-15(2,20-10-18-9-19-20)14(21)12(8-17)7-11-3-5-13(16)6-4-11/h3-7,9-10H,1-2H3/b12-7+
InChIKeyFSAKEIRWUMWPLL-KPKJPENVSA-N
XLogP2.84
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 52.84
H-Bond Donors ≤ 50
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

(2E)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-4-(1,2,4-triazol-1-yl)pentanenitrile
CID 1478719
1-(4-chlorophenyl)-4-methyl-4-phenyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one
CID 70481580
(E)-2-(2,6-dichlorobenzoyl)-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enenitrile
CID 134040824
(E)-1-(4-chlorophenyl)-3,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol
CID 70457301
(2Z)-2-[(4-methoxyphenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 2324707
(E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol;methanol
CID 175417390
4,4-dimethyl-3-oxo-2-[(4-phenylphenyl)methylidene]pentanenitrile
CID 4797225
1-[2-[(4-chlorophenyl)methylidene]-4,4-dimethylpentyl]-1,2,4-triazole
CID 54244225
1-(4-chlorophenyl)-4-methyl-4-phenyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol
CID 70482524
(E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol;ethanol
CID 175020113
(E)-N-butyl-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 2688873
3-(4-chlorophenyl)-2-cyano-N-(3,5-dimethylphenyl)prop-2-enamide
CID 4147668

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(4-chlorophenyl)methylidene]-4-methyl-3-oxo-4-(1,2,4-triazol-1-yl)pentanenitrile?
The IUPAC name of (2E)-2-[(4-chlorophenyl)methylidene]-4-methyl-3-oxo-4-(1,2,4-triazol-1-yl)pentanenitrile (CID 1483665) is (2E)-2-[(4-chlorophenyl)methylidene]-4-methyl-3-oxo-4-(1,2,4-triazol-1-yl)pentanenitrile.
What is the SMILES notation for (2E)-2-[(4-chlorophenyl)methylidene]-4-methyl-3-oxo-4-(1,2,4-triazol-1-yl)pentanenitrile?
The canonical SMILES for (2E)-2-[(4-chlorophenyl)methylidene]-4-methyl-3-oxo-4-(1,2,4-triazol-1-yl)pentanenitrile is CC(C)(C(=O)/C(C#N)=C/c1ccc(Cl)cc1)n1cncn1.
What is the InChIKey of (2E)-2-[(4-chlorophenyl)methylidene]-4-methyl-3-oxo-4-(1,2,4-triazol-1-yl)pentanenitrile?
The InChIKey is FSAKEIRWUMWPLL-KPKJPENVSA-N. The full InChI is InChI=1S/C15H13ClN4O/c1-15(2,20-10-18-9-19-20)14(21)12(8-17)7-11-3-5-13(16)6-4-11/h3-7,9-10H,1-2H3/b12-7+.
What are the key properties of (2E)-2-[(4-chlorophenyl)methylidene]-4-methyl-3-oxo-4-(1,2,4-triazol-1-yl)pentanenitrile?
(2E)-2-[(4-chlorophenyl)methylidene]-4-methyl-3-oxo-4-(1,2,4-triazol-1-yl)pentanenitrile has a molecular weight of 300.75 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4-chlorophenyl)methylidene]-4-methyl-3-oxo-4-(1,2,4-triazol-1-yl)pentanenitrile is sourced from PubChem (CID 1483665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).