1-(3,3-dimethyl-2-phenyl-1H-1,2,4-triazol-5-yl)ethanone

C12H15N3O — CID 102270442

IUPAC1-(3,3-dimethyl-2-phenyl-1H-1,2,4-triazol-5-yl)ethanone
SMILESCC(=O)C1=NC(C)(C)N(c2ccccc2)N1
InChIInChI=1S/C12H15N3O/c1-9(16)11-13-12(2,3)15(14-11)10-7-5-4-6-8-10/h4-8H,1-3H3,(H,13,14)
InChIKeyJLNAKAFGWVTQFP-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.73
Rot. Bonds2

About 1-(3,3-dimethyl-2-phenyl-1H-1,2,4-triazol-5-yl)ethanone

1-(3,3-dimethyl-2-phenyl-1H-1,2,4-triazol-5-yl)ethanone (PubChem CID 102270442) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 1-(3,3-dimethyl-2-phenyl-1H-1,2,4-triazol-5-yl)ethanone.

Molecular Properties

Compound Name1-(3,3-dimethyl-2-phenyl-1H-1,2,4-triazol-5-yl)ethanone
PubChem CID102270442
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name1-(3,3-dimethyl-2-phenyl-1H-1,2,4-triazol-5-yl)ethanone
SMILESCC(=O)C1=NC(C)(C)N(c2ccccc2)N1
InChIInChI=1S/C12H15N3O/c1-9(16)11-13-12(2,3)15(14-11)10-7-5-4-6-8-10/h4-8H,1-3H3,(H,13,14)
InChIKeyJLNAKAFGWVTQFP-UHFFFAOYSA-N
XLogP1.73
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethyl-2-phenyl-1H-1,2,4-triazol-5-yl)ethanone?
The IUPAC name of 1-(3,3-dimethyl-2-phenyl-1H-1,2,4-triazol-5-yl)ethanone (CID 102270442) is 1-(3,3-dimethyl-2-phenyl-1H-1,2,4-triazol-5-yl)ethanone.
What is the SMILES notation for 1-(3,3-dimethyl-2-phenyl-1H-1,2,4-triazol-5-yl)ethanone?
The canonical SMILES for 1-(3,3-dimethyl-2-phenyl-1H-1,2,4-triazol-5-yl)ethanone is CC(=O)C1=NC(C)(C)N(c2ccccc2)N1.
What is the InChIKey of 1-(3,3-dimethyl-2-phenyl-1H-1,2,4-triazol-5-yl)ethanone?
The InChIKey is JLNAKAFGWVTQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-9(16)11-13-12(2,3)15(14-11)10-7-5-4-6-8-10/h4-8H,1-3H3,(H,13,14).
What are the key properties of 1-(3,3-dimethyl-2-phenyl-1H-1,2,4-triazol-5-yl)ethanone?
1-(3,3-dimethyl-2-phenyl-1H-1,2,4-triazol-5-yl)ethanone has a molecular weight of 217.27 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethyl-2-phenyl-1H-1,2,4-triazol-5-yl)ethanone is sourced from PubChem (CID 102270442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).