4,4-dimethyl-1-phenyl-2-(2H-triazol-4-yl)pent-1-en-3-one

C15H17N3O — CID 70415907

IUPAC4,4-dimethyl-1-phenyl-2-(2H-triazol-4-yl)pent-1-en-3-one
SMILESCC(C)(C)C(=O)C(=Cc1ccccc1)c1cn[nH]n1
InChIInChI=1S/C15H17N3O/c1-15(2,3)14(19)12(13-10-16-18-17-13)9-11-7-5-4-6-8-11/h4-10H,1-3H3,(H,16,17,18)
InChIKeyZQGJACNLPBPMOV-UHFFFAOYSA-N
MW255.32 g/mol
LogP2.96
Rot. Bonds3

About 4,4-dimethyl-1-phenyl-2-(2H-triazol-4-yl)pent-1-en-3-one

4,4-dimethyl-1-phenyl-2-(2H-triazol-4-yl)pent-1-en-3-one (PubChem CID 70415907) has the molecular formula C15H17N3O and a molecular weight of 255.32 g/mol. Its IUPAC name is 4,4-dimethyl-1-phenyl-2-(2H-triazol-4-yl)pent-1-en-3-one.

Molecular Properties

Compound Name4,4-dimethyl-1-phenyl-2-(2H-triazol-4-yl)pent-1-en-3-one
PubChem CID70415907
Molecular FormulaC15H17N3O
Molecular Weight255.32 g/mol
Exact Mass255.14
IUPAC Name4,4-dimethyl-1-phenyl-2-(2H-triazol-4-yl)pent-1-en-3-one
SMILESCC(C)(C)C(=O)C(=Cc1ccccc1)c1cn[nH]n1
InChIInChI=1S/C15H17N3O/c1-15(2,3)14(19)12(13-10-16-18-17-13)9-11-7-5-4-6-8-11/h4-10H,1-3H3,(H,16,17,18)
InChIKeyZQGJACNLPBPMOV-UHFFFAOYSA-N
XLogP2.96
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4,4-dimethyl-1-phenyl-2-(2H-triazol-4-yl)pent-1-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-methyl-2-phenylpropyl)-2H-triazole-4-carboxamide
CID 47338743
(1Z,4Z)-1,2,4,5-tetrakis(2H-triazol-4-yl)penta-1,4-dien-3-one
CID 70523912
N-methyl-N-phenyl-2H-triazole-4-carboxamide
CID 78968210
N-(3-methylbut-2-enyl)-2H-triazole-4-carboxamide
CID 103528182
2-benzylidene-3,3-dimethylbutanamide
CID 67615260
(3E,5E)-3,5-dibenzylidene-2,2,6,6-tetramethylheptan-4-one
CID 139998466
N-benzyl-2H-triazole-4-carboxamide
CID 47334751
2H-benzotriazole;2,3-diphenylprop-2-enoic acid
CID 174921098
(Z)-2,2,6-trimethyl-7-phenylhept-6-en-3-one
CID 10376576
3,3-dimethyl-2-(2H-triazole-4-carbonylamino)butanoic acid
CID 63283279
S-tert-butyl (E)-2,3-diphenylprop-2-enethioate
CID 101116225
methyl 3-oxo-3-(2H-triazol-4-yl)propanoate
CID 82652977

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-phenyl-2-(2H-triazol-4-yl)pent-1-en-3-one?
The IUPAC name of 4,4-dimethyl-1-phenyl-2-(2H-triazol-4-yl)pent-1-en-3-one (CID 70415907) is 4,4-dimethyl-1-phenyl-2-(2H-triazol-4-yl)pent-1-en-3-one.
What is the SMILES notation for 4,4-dimethyl-1-phenyl-2-(2H-triazol-4-yl)pent-1-en-3-one?
The canonical SMILES for 4,4-dimethyl-1-phenyl-2-(2H-triazol-4-yl)pent-1-en-3-one is CC(C)(C)C(=O)C(=Cc1ccccc1)c1cn[nH]n1.
What is the InChIKey of 4,4-dimethyl-1-phenyl-2-(2H-triazol-4-yl)pent-1-en-3-one?
The InChIKey is ZQGJACNLPBPMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O/c1-15(2,3)14(19)12(13-10-16-18-17-13)9-11-7-5-4-6-8-11/h4-10H,1-3H3,(H,16,17,18).
What are the key properties of 4,4-dimethyl-1-phenyl-2-(2H-triazol-4-yl)pent-1-en-3-one?
4,4-dimethyl-1-phenyl-2-(2H-triazol-4-yl)pent-1-en-3-one has a molecular weight of 255.32 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-phenyl-2-(2H-triazol-4-yl)pent-1-en-3-one is sourced from PubChem (CID 70415907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).