4,4-dimethyl-1-(3-phenyltriazol-4-yl)pentan-3-one

C15H19N3O — CID 46890464

IUPAC4,4-dimethyl-1-(3-phenyltriazol-4-yl)pentan-3-one
SMILESCC(C)(C)C(=O)CCc1cnnn1-c1ccccc1
InChIInChI=1S/C15H19N3O/c1-15(2,3)14(19)10-9-13-11-16-17-18(13)12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3
InChIKeyXSPZTBOTTAAEHO-UHFFFAOYSA-N
MW257.34 g/mol
LogP2.82
Rot. Bonds4

About 4,4-dimethyl-1-(3-phenyltriazol-4-yl)pentan-3-one

4,4-dimethyl-1-(3-phenyltriazol-4-yl)pentan-3-one (PubChem CID 46890464) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 4,4-dimethyl-1-(3-phenyltriazol-4-yl)pentan-3-one.

Molecular Properties

Compound Name4,4-dimethyl-1-(3-phenyltriazol-4-yl)pentan-3-one
PubChem CID46890464
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name4,4-dimethyl-1-(3-phenyltriazol-4-yl)pentan-3-one
SMILESCC(C)(C)C(=O)CCc1cnnn1-c1ccccc1
InChIInChI=1S/C15H19N3O/c1-15(2,3)14(19)10-9-13-11-16-17-18(13)12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3
InChIKeyXSPZTBOTTAAEHO-UHFFFAOYSA-N
XLogP2.82
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 ≤ 52.82
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-(3-phenyltriazol-4-yl)pentan-3-one?
The IUPAC name of 4,4-dimethyl-1-(3-phenyltriazol-4-yl)pentan-3-one (CID 46890464) is 4,4-dimethyl-1-(3-phenyltriazol-4-yl)pentan-3-one.
What is the SMILES notation for 4,4-dimethyl-1-(3-phenyltriazol-4-yl)pentan-3-one?
The canonical SMILES for 4,4-dimethyl-1-(3-phenyltriazol-4-yl)pentan-3-one is CC(C)(C)C(=O)CCc1cnnn1-c1ccccc1.
What is the InChIKey of 4,4-dimethyl-1-(3-phenyltriazol-4-yl)pentan-3-one?
The InChIKey is XSPZTBOTTAAEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c1-15(2,3)14(19)10-9-13-11-16-17-18(13)12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3.
What are the key properties of 4,4-dimethyl-1-(3-phenyltriazol-4-yl)pentan-3-one?
4,4-dimethyl-1-(3-phenyltriazol-4-yl)pentan-3-one has a molecular weight of 257.34 g/mol, XLogP of 2.82, 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-(3-phenyltriazol-4-yl)pentan-3-one is sourced from PubChem (CID 46890464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).