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

C11H11N3O2 — CID 1476944

IUPAC1-[(1-phenyl-1,2,4-triazol-3-yl)oxy]propan-2-one
SMILESCC(=O)COc1ncn(-c2ccccc2)n1
InChIInChI=1S/C11H11N3O2/c1-9(15)7-16-11-12-8-14(13-11)10-5-3-2-4-6-10/h2-6,8H,7H2,1H3
InChIKeyYREGRGNBFQJGRR-UHFFFAOYSA-N
MW217.23 g/mol
LogP1.24
Rot. Bonds4

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

1-[(1-phenyl-1,2,4-triazol-3-yl)oxy]propan-2-one (PubChem CID 1476944) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 1-[(1-phenyl-1,2,4-triazol-3-yl)oxy]propan-2-one.

Molecular Properties

Compound Name1-[(1-phenyl-1,2,4-triazol-3-yl)oxy]propan-2-one
PubChem CID1476944
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name1-[(1-phenyl-1,2,4-triazol-3-yl)oxy]propan-2-one
SMILESCC(=O)COc1ncn(-c2ccccc2)n1
InChIInChI=1S/C11H11N3O2/c1-9(15)7-16-11-12-8-14(13-11)10-5-3-2-4-6-10/h2-6,8H,7H2,1H3
InChIKeyYREGRGNBFQJGRR-UHFFFAOYSA-N
XLogP1.24
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-phenyl-1,2,4-triazol-3-yl)oxy]propan-2-one?
The IUPAC name of 1-[(1-phenyl-1,2,4-triazol-3-yl)oxy]propan-2-one (CID 1476944) is 1-[(1-phenyl-1,2,4-triazol-3-yl)oxy]propan-2-one.
What is the SMILES notation for 1-[(1-phenyl-1,2,4-triazol-3-yl)oxy]propan-2-one?
The canonical SMILES for 1-[(1-phenyl-1,2,4-triazol-3-yl)oxy]propan-2-one is CC(=O)COc1ncn(-c2ccccc2)n1.
What is the InChIKey of 1-[(1-phenyl-1,2,4-triazol-3-yl)oxy]propan-2-one?
The InChIKey is YREGRGNBFQJGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-9(15)7-16-11-12-8-14(13-11)10-5-3-2-4-6-10/h2-6,8H,7H2,1H3.
What are the key properties of 1-[(1-phenyl-1,2,4-triazol-3-yl)oxy]propan-2-one?
1-[(1-phenyl-1,2,4-triazol-3-yl)oxy]propan-2-one has a molecular weight of 217.23 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-phenyl-1,2,4-triazol-3-yl)oxy]propan-2-one is sourced from PubChem (CID 1476944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).