2-methyl-1-(1-phenyltriazol-4-yl)propan-1-one

C12H13N3O — CID 5270532

IUPAC2-methyl-1-(1-phenyltriazol-4-yl)propan-1-one
SMILESCC(C)C(=O)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C12H13N3O/c1-9(2)12(16)11-8-15(14-13-11)10-6-4-3-5-7-10/h3-9H,1-2H3
InChIKeyCJYXLENKEQQFFN-UHFFFAOYSA-N
MW215.26 g/mol
LogP2.11
Rot. Bonds3

About 2-methyl-1-(1-phenyltriazol-4-yl)propan-1-one

2-methyl-1-(1-phenyltriazol-4-yl)propan-1-one (PubChem CID 5270532) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 2-methyl-1-(1-phenyltriazol-4-yl)propan-1-one.

Molecular Properties

Compound Name2-methyl-1-(1-phenyltriazol-4-yl)propan-1-one
PubChem CID5270532
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name2-methyl-1-(1-phenyltriazol-4-yl)propan-1-one
SMILESCC(C)C(=O)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C12H13N3O/c1-9(2)12(16)11-8-15(14-13-11)10-6-4-3-5-7-10/h3-9H,1-2H3
InChIKeyCJYXLENKEQQFFN-UHFFFAOYSA-N
XLogP2.11
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(1-phenyltriazol-4-yl)propan-1-one?
The IUPAC name of 2-methyl-1-(1-phenyltriazol-4-yl)propan-1-one (CID 5270532) is 2-methyl-1-(1-phenyltriazol-4-yl)propan-1-one.
What is the SMILES notation for 2-methyl-1-(1-phenyltriazol-4-yl)propan-1-one?
The canonical SMILES for 2-methyl-1-(1-phenyltriazol-4-yl)propan-1-one is CC(C)C(=O)c1cn(-c2ccccc2)nn1.
What is the InChIKey of 2-methyl-1-(1-phenyltriazol-4-yl)propan-1-one?
The InChIKey is CJYXLENKEQQFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c1-9(2)12(16)11-8-15(14-13-11)10-6-4-3-5-7-10/h3-9H,1-2H3.
What are the key properties of 2-methyl-1-(1-phenyltriazol-4-yl)propan-1-one?
2-methyl-1-(1-phenyltriazol-4-yl)propan-1-one has a molecular weight of 215.26 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(1-phenyltriazol-4-yl)propan-1-one is sourced from PubChem (CID 5270532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).