1-[4-(5-tert-butyltriazol-1-yl)phenyl]ethanone

C14H17N3O — CID 747469

IUPAC1-[4-(5-tert-butyltriazol-1-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(-n2nncc2C(C)(C)C)cc1
InChIInChI=1S/C14H17N3O/c1-10(18)11-5-7-12(8-6-11)17-13(9-15-16-17)14(2,3)4/h5-9H,1-4H3
InChIKeyRJAKAKYIGDUYCG-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.77
Rot. Bonds2

About 1-[4-(5-tert-butyltriazol-1-yl)phenyl]ethanone

1-[4-(5-tert-butyltriazol-1-yl)phenyl]ethanone (PubChem CID 747469) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 1-[4-(5-tert-butyltriazol-1-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(5-tert-butyltriazol-1-yl)phenyl]ethanone
PubChem CID747469
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name1-[4-(5-tert-butyltriazol-1-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(-n2nncc2C(C)(C)C)cc1
InChIInChI=1S/C14H17N3O/c1-10(18)11-5-7-12(8-6-11)17-13(9-15-16-17)14(2,3)4/h5-9H,1-4H3
InChIKeyRJAKAKYIGDUYCG-UHFFFAOYSA-N
XLogP2.77
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-tert-butyltriazol-1-yl)phenyl]ethanone?
The IUPAC name of 1-[4-(5-tert-butyltriazol-1-yl)phenyl]ethanone (CID 747469) is 1-[4-(5-tert-butyltriazol-1-yl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(5-tert-butyltriazol-1-yl)phenyl]ethanone?
The canonical SMILES for 1-[4-(5-tert-butyltriazol-1-yl)phenyl]ethanone is CC(=O)c1ccc(-n2nncc2C(C)(C)C)cc1.
What is the InChIKey of 1-[4-(5-tert-butyltriazol-1-yl)phenyl]ethanone?
The InChIKey is RJAKAKYIGDUYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c1-10(18)11-5-7-12(8-6-11)17-13(9-15-16-17)14(2,3)4/h5-9H,1-4H3.
What are the key properties of 1-[4-(5-tert-butyltriazol-1-yl)phenyl]ethanone?
1-[4-(5-tert-butyltriazol-1-yl)phenyl]ethanone has a molecular weight of 243.31 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-tert-butyltriazol-1-yl)phenyl]ethanone is sourced from PubChem (CID 747469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).