3-phenoxy-3-(1,2,4-triazol-1-yl)butan-2-one

C12H13N3O2 — CID 163491531

IUPAC3-phenoxy-3-(1,2,4-triazol-1-yl)butan-2-one
SMILESCC(=O)C(C)(Oc1ccccc1)n1cncn1
InChIInChI=1S/C12H13N3O2/c1-10(16)12(2,15-9-13-8-14-15)17-11-6-4-3-5-7-11/h3-9H,1-2H3
InChIKeyCNBDOMGNANMPCK-UHFFFAOYSA-N
MW231.26 g/mol
LogP1.62
Rot. Bonds4

About 3-phenoxy-3-(1,2,4-triazol-1-yl)butan-2-one

3-phenoxy-3-(1,2,4-triazol-1-yl)butan-2-one (PubChem CID 163491531) has the molecular formula C12H13N3O2 and a molecular weight of 231.26 g/mol. Its IUPAC name is 3-phenoxy-3-(1,2,4-triazol-1-yl)butan-2-one.

Molecular Properties

Compound Name3-phenoxy-3-(1,2,4-triazol-1-yl)butan-2-one
PubChem CID163491531
Molecular FormulaC12H13N3O2
Molecular Weight231.26 g/mol
Exact Mass231.10
IUPAC Name3-phenoxy-3-(1,2,4-triazol-1-yl)butan-2-one
SMILESCC(=O)C(C)(Oc1ccccc1)n1cncn1
InChIInChI=1S/C12H13N3O2/c1-10(16)12(2,15-9-13-8-14-15)17-11-6-4-3-5-7-11/h3-9H,1-2H3
InChIKeyCNBDOMGNANMPCK-UHFFFAOYSA-N
XLogP1.62
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-2-phenoxy-2-(1,2,4-triazol-1-yl)acetic acid
CID 150740809
[4-(4-chlorophenoxy)-4-hydroxy-2,2-dimethyl-3-oxo-4-(1,2,4-triazol-1-yl)butyl] 2-phenylacetate
CID 56980573
1-[1-(4-fluorophenyl)-2,2-dimethyl-1-(4-phenoxyphenyl)propyl]-1,2,4-triazole
CID 21332026
N-[1,2,2-trichloro-3-phenoxy-3-(1,2,4-triazol-1-yl)propyl]acetamide
CID 70619766
methyl 2-hydroxy-2-phenoxypropanoate
CID 67592988
methyl 2-chloro-2-phenoxypropanoate
CID 21294963
2-methyl-1-(4-propan-2-ylphenyl)-2-(1,2,4-triazol-1-yl)propan-1-one
CID 3686146
1-(2,4-dichlorophenyl)-2-phenylselanyl-2-(1,2,4-triazol-1-yl)propan-1-one
CID 86741080
2-(4-chlorophenyl)-1-(4-fluorophenyl)-2-phenyl-2-(1,2,4-triazol-1-yl)ethanone
CID 21332008
(2E)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-4-(1,2,4-triazol-1-yl)pentanenitrile
CID 1478719
2,2-dibromo-2-phenoxyacetic acid
CID 154192322
3,3-dimethyl-4-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one
CID 13210052

Frequently Asked Questions

What is the IUPAC name of 3-phenoxy-3-(1,2,4-triazol-1-yl)butan-2-one?
The IUPAC name of 3-phenoxy-3-(1,2,4-triazol-1-yl)butan-2-one (CID 163491531) is 3-phenoxy-3-(1,2,4-triazol-1-yl)butan-2-one.
What is the SMILES notation for 3-phenoxy-3-(1,2,4-triazol-1-yl)butan-2-one?
The canonical SMILES for 3-phenoxy-3-(1,2,4-triazol-1-yl)butan-2-one is CC(=O)C(C)(Oc1ccccc1)n1cncn1.
What is the InChIKey of 3-phenoxy-3-(1,2,4-triazol-1-yl)butan-2-one?
The InChIKey is CNBDOMGNANMPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-10(16)12(2,15-9-13-8-14-15)17-11-6-4-3-5-7-11/h3-9H,1-2H3.
What are the key properties of 3-phenoxy-3-(1,2,4-triazol-1-yl)butan-2-one?
3-phenoxy-3-(1,2,4-triazol-1-yl)butan-2-one has a molecular weight of 231.26 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenoxy-3-(1,2,4-triazol-1-yl)butan-2-one is sourced from PubChem (CID 163491531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).