4,4-dimethyl-1-phenyl-2-(1,2,4-triazol-1-yl)pentan-3-one

C15H19N3O — CID 4293121

IUPAC4,4-dimethyl-1-phenyl-2-(1,2,4-triazol-1-yl)pentan-3-one
SMILESCC(C)(C)C(=O)C(Cc1ccccc1)n1cncn1
InChIInChI=1S/C15H19N3O/c1-15(2,3)14(19)13(18-11-16-10-17-18)9-12-7-5-4-6-8-12/h4-8,10-11,13H,9H2,1-3H3
InChIKeyMVPFPUOLQPAJDC-UHFFFAOYSA-N
MW257.34 g/mol
LogP2.68
Rot. Bonds4

About 4,4-dimethyl-1-phenyl-2-(1,2,4-triazol-1-yl)pentan-3-one

4,4-dimethyl-1-phenyl-2-(1,2,4-triazol-1-yl)pentan-3-one (PubChem CID 4293121) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 4,4-dimethyl-1-phenyl-2-(1,2,4-triazol-1-yl)pentan-3-one.

Molecular Properties

Compound Name4,4-dimethyl-1-phenyl-2-(1,2,4-triazol-1-yl)pentan-3-one
PubChem CID4293121
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name4,4-dimethyl-1-phenyl-2-(1,2,4-triazol-1-yl)pentan-3-one
SMILESCC(C)(C)C(=O)C(Cc1ccccc1)n1cncn1
InChIInChI=1S/C15H19N3O/c1-15(2,3)14(19)13(18-11-16-10-17-18)9-12-7-5-4-6-8-12/h4-8,10-11,13H,9H2,1-3H3
InChIKeyMVPFPUOLQPAJDC-UHFFFAOYSA-N
XLogP2.68
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-phenyl-2-(1,2,4-triazol-1-yl)pentan-3-one?
The IUPAC name of 4,4-dimethyl-1-phenyl-2-(1,2,4-triazol-1-yl)pentan-3-one (CID 4293121) is 4,4-dimethyl-1-phenyl-2-(1,2,4-triazol-1-yl)pentan-3-one.
What is the SMILES notation for 4,4-dimethyl-1-phenyl-2-(1,2,4-triazol-1-yl)pentan-3-one?
The canonical SMILES for 4,4-dimethyl-1-phenyl-2-(1,2,4-triazol-1-yl)pentan-3-one is CC(C)(C)C(=O)C(Cc1ccccc1)n1cncn1.
What is the InChIKey of 4,4-dimethyl-1-phenyl-2-(1,2,4-triazol-1-yl)pentan-3-one?
The InChIKey is MVPFPUOLQPAJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c1-15(2,3)14(19)13(18-11-16-10-17-18)9-12-7-5-4-6-8-12/h4-8,10-11,13H,9H2,1-3H3.
What are the key properties of 4,4-dimethyl-1-phenyl-2-(1,2,4-triazol-1-yl)pentan-3-one?
4,4-dimethyl-1-phenyl-2-(1,2,4-triazol-1-yl)pentan-3-one has a molecular weight of 257.34 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-phenyl-2-(1,2,4-triazol-1-yl)pentan-3-one is sourced from PubChem (CID 4293121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).