2,2-dimethyl-1-[4-(1,2,4-triazol-1-yl)phenyl]propan-1-one

C13H15N3O — CID 58252503

IUPAC2,2-dimethyl-1-[4-(1,2,4-triazol-1-yl)phenyl]propan-1-one
SMILESCC(C)(C)C(=O)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C13H15N3O/c1-13(2,3)12(17)10-4-6-11(7-5-10)16-9-14-8-15-16/h4-9H,1-3H3
InChIKeyPSASPKFUBADCCO-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.50
Rot. Bonds2

About 2,2-dimethyl-1-[4-(1,2,4-triazol-1-yl)phenyl]propan-1-one

2,2-dimethyl-1-[4-(1,2,4-triazol-1-yl)phenyl]propan-1-one (PubChem CID 58252503) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 2,2-dimethyl-1-[4-(1,2,4-triazol-1-yl)phenyl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[4-(1,2,4-triazol-1-yl)phenyl]propan-1-one
PubChem CID58252503
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name2,2-dimethyl-1-[4-(1,2,4-triazol-1-yl)phenyl]propan-1-one
SMILESCC(C)(C)C(=O)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C13H15N3O/c1-13(2,3)12(17)10-4-6-11(7-5-10)16-9-14-8-15-16/h4-9H,1-3H3
InChIKeyPSASPKFUBADCCO-UHFFFAOYSA-N
XLogP2.50
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[4-(1,2,4-triazol-1-yl)phenyl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[4-(1,2,4-triazol-1-yl)phenyl]propan-1-one (CID 58252503) is 2,2-dimethyl-1-[4-(1,2,4-triazol-1-yl)phenyl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[4-(1,2,4-triazol-1-yl)phenyl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[4-(1,2,4-triazol-1-yl)phenyl]propan-1-one is CC(C)(C)C(=O)c1ccc(-n2cncn2)cc1.
What is the InChIKey of 2,2-dimethyl-1-[4-(1,2,4-triazol-1-yl)phenyl]propan-1-one?
The InChIKey is PSASPKFUBADCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-13(2,3)12(17)10-4-6-11(7-5-10)16-9-14-8-15-16/h4-9H,1-3H3.
What are the key properties of 2,2-dimethyl-1-[4-(1,2,4-triazol-1-yl)phenyl]propan-1-one?
2,2-dimethyl-1-[4-(1,2,4-triazol-1-yl)phenyl]propan-1-one has a molecular weight of 229.28 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[4-(1,2,4-triazol-1-yl)phenyl]propan-1-one is sourced from PubChem (CID 58252503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).