3-phenyl-1-(1,2,4-triazol-1-yl)propan-1-one

C11H11N3O — CID 66969252

IUPAC3-phenyl-1-(1,2,4-triazol-1-yl)propan-1-one
SMILESO=C(CCc1ccccc1)n1cncn1
InChIInChI=1S/C11H11N3O/c15-11(14-9-12-8-13-14)7-6-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2
InChIKeyWTOOKFCKAKADKU-UHFFFAOYSA-N
MW201.23 g/mol
LogP1.55
Rot. Bonds3

About 3-phenyl-1-(1,2,4-triazol-1-yl)propan-1-one

3-phenyl-1-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 66969252) has the molecular formula C11H11N3O and a molecular weight of 201.23 g/mol. Its IUPAC name is 3-phenyl-1-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name3-phenyl-1-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID66969252
Molecular FormulaC11H11N3O
Molecular Weight201.23 g/mol
Exact Mass201.09
IUPAC Name3-phenyl-1-(1,2,4-triazol-1-yl)propan-1-one
SMILESO=C(CCc1ccccc1)n1cncn1
InChIInChI=1S/C11H11N3O/c15-11(14-9-12-8-13-14)7-6-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2
InChIKeyWTOOKFCKAKADKU-UHFFFAOYSA-N
XLogP1.55
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 ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of 3-phenyl-1-(1,2,4-triazol-1-yl)propan-1-one (CID 66969252) is 3-phenyl-1-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for 3-phenyl-1-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for 3-phenyl-1-(1,2,4-triazol-1-yl)propan-1-one is O=C(CCc1ccccc1)n1cncn1.
What is the InChIKey of 3-phenyl-1-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is WTOOKFCKAKADKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O/c15-11(14-9-12-8-13-14)7-6-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2.
What are the key properties of 3-phenyl-1-(1,2,4-triazol-1-yl)propan-1-one?
3-phenyl-1-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 201.23 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 66969252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).