2-ethoxy-1-(2-methyl-1,2,4-triazol-3-yl)-2-phenylethanone

C13H15N3O2 — CID 112743935

IUPAC2-ethoxy-1-(2-methyl-1,2,4-triazol-3-yl)-2-phenylethanone
SMILESCCOC(C(=O)c1ncnn1C)c1ccccc1
InChIInChI=1S/C13H15N3O2/c1-3-18-12(10-7-5-4-6-8-10)11(17)13-14-9-15-16(13)2/h4-9,12H,3H2,1-2H3
InChIKeyDYWCQBMVEZYAFH-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.78
Rot. Bonds5

About 2-ethoxy-1-(2-methyl-1,2,4-triazol-3-yl)-2-phenylethanone

2-ethoxy-1-(2-methyl-1,2,4-triazol-3-yl)-2-phenylethanone (PubChem CID 112743935) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-ethoxy-1-(2-methyl-1,2,4-triazol-3-yl)-2-phenylethanone.

Molecular Properties

Compound Name2-ethoxy-1-(2-methyl-1,2,4-triazol-3-yl)-2-phenylethanone
PubChem CID112743935
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name2-ethoxy-1-(2-methyl-1,2,4-triazol-3-yl)-2-phenylethanone
SMILESCCOC(C(=O)c1ncnn1C)c1ccccc1
InChIInChI=1S/C13H15N3O2/c1-3-18-12(10-7-5-4-6-8-10)11(17)13-14-9-15-16(13)2/h4-9,12H,3H2,1-2H3
InChIKeyDYWCQBMVEZYAFH-UHFFFAOYSA-N
XLogP1.78
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethoxy-1,2-diphenylethanone;propane
CID 174923231
ethyl 2-(2-ethoxy-2-phenylacetyl)benzoate
CID 141031593
1-(2-amino-5-chloro-3-pyridinyl)-2-ethoxy-2-phenylethanone
CID 116751757
1-(2,5-difluorophenyl)-2-ethoxy-2-phenylethanone
CID 116751709
2-ethoxy-1-(3-fluorophenyl)-2-phenylethanone
CID 116751792
1-ethoxy-1-phenylpent-4-yn-2-one
CID 116751695
1-(2-chloro-5-fluorophenyl)-2-ethoxy-2-phenylethanone
CID 105394415
1-(1-benzofuran-2-yl)-2-ethoxy-2-phenylethanone
CID 114726260
ethyl 3-(2-methyl-1,2,4-triazol-3-yl)-3-oxopropanoate
CID 58066099
butan-2-yl 2-ethoxy-2-phenylacetate
CID 118039785
1-ethoxy-3-(2-methoxyphenyl)-1-phenylpropan-2-one
CID 116751795
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxy-2-phenylethanone;hydrochloride
CID 120657713

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-1-(2-methyl-1,2,4-triazol-3-yl)-2-phenylethanone?
The IUPAC name of 2-ethoxy-1-(2-methyl-1,2,4-triazol-3-yl)-2-phenylethanone (CID 112743935) is 2-ethoxy-1-(2-methyl-1,2,4-triazol-3-yl)-2-phenylethanone.
What is the SMILES notation for 2-ethoxy-1-(2-methyl-1,2,4-triazol-3-yl)-2-phenylethanone?
The canonical SMILES for 2-ethoxy-1-(2-methyl-1,2,4-triazol-3-yl)-2-phenylethanone is CCOC(C(=O)c1ncnn1C)c1ccccc1.
What is the InChIKey of 2-ethoxy-1-(2-methyl-1,2,4-triazol-3-yl)-2-phenylethanone?
The InChIKey is DYWCQBMVEZYAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-3-18-12(10-7-5-4-6-8-10)11(17)13-14-9-15-16(13)2/h4-9,12H,3H2,1-2H3.
What are the key properties of 2-ethoxy-1-(2-methyl-1,2,4-triazol-3-yl)-2-phenylethanone?
2-ethoxy-1-(2-methyl-1,2,4-triazol-3-yl)-2-phenylethanone has a molecular weight of 245.28 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1-(2-methyl-1,2,4-triazol-3-yl)-2-phenylethanone is sourced from PubChem (CID 112743935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).