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

C11H11N3O — CID 53323927

IUPAC1-(4-phenyltriazol-1-yl)propan-2-one
SMILESCC(=O)Cn1cc(-c2ccccc2)nn1
InChIInChI=1S/C11H11N3O/c1-9(15)7-14-8-11(12-13-14)10-5-3-2-4-6-10/h2-6,8H,7H2,1H3
InChIKeyFTSRSORGPIKDNJ-UHFFFAOYSA-N
MW201.23 g/mol
LogP1.53
Rot. Bonds3

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

1-(4-phenyltriazol-1-yl)propan-2-one (PubChem CID 53323927) has the molecular formula C11H11N3O and a molecular weight of 201.23 g/mol. Its IUPAC name is 1-(4-phenyltriazol-1-yl)propan-2-one.

Molecular Properties

Compound Name1-(4-phenyltriazol-1-yl)propan-2-one
PubChem CID53323927
Molecular FormulaC11H11N3O
Molecular Weight201.23 g/mol
Exact Mass201.09
IUPAC Name1-(4-phenyltriazol-1-yl)propan-2-one
SMILESCC(=O)Cn1cc(-c2ccccc2)nn1
InChIInChI=1S/C11H11N3O/c1-9(15)7-14-8-11(12-13-14)10-5-3-2-4-6-10/h2-6,8H,7H2,1H3
InChIKeyFTSRSORGPIKDNJ-UHFFFAOYSA-N
XLogP1.53
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.23
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-phenyltriazol-1-yl)propan-2-one?
The IUPAC name of 1-(4-phenyltriazol-1-yl)propan-2-one (CID 53323927) is 1-(4-phenyltriazol-1-yl)propan-2-one.
What is the SMILES notation for 1-(4-phenyltriazol-1-yl)propan-2-one?
The canonical SMILES for 1-(4-phenyltriazol-1-yl)propan-2-one is CC(=O)Cn1cc(-c2ccccc2)nn1.
What is the InChIKey of 1-(4-phenyltriazol-1-yl)propan-2-one?
The InChIKey is FTSRSORGPIKDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O/c1-9(15)7-14-8-11(12-13-14)10-5-3-2-4-6-10/h2-6,8H,7H2,1H3.
What are the key properties of 1-(4-phenyltriazol-1-yl)propan-2-one?
1-(4-phenyltriazol-1-yl)propan-2-one has a molecular weight of 201.23 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenyltriazol-1-yl)propan-2-one is sourced from PubChem (CID 53323927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).