1-(3-ethyltriazol-4-yl)-2-(4-methoxyphenyl)ethanone

C13H15N3O2 — CID 114213055

IUPAC1-(3-ethyltriazol-4-yl)-2-(4-methoxyphenyl)ethanone
SMILESCCn1nncc1C(=O)Cc1ccc(OC)cc1
InChIInChI=1S/C13H15N3O2/c1-3-16-12(9-14-15-16)13(17)8-10-4-6-11(18-2)7-5-10/h4-7,9H,3,8H2,1-2H3
InChIKeyIBISBDZTKDEYEH-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.73
Rot. Bonds5

About 1-(3-ethyltriazol-4-yl)-2-(4-methoxyphenyl)ethanone

1-(3-ethyltriazol-4-yl)-2-(4-methoxyphenyl)ethanone (PubChem CID 114213055) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 1-(3-ethyltriazol-4-yl)-2-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(3-ethyltriazol-4-yl)-2-(4-methoxyphenyl)ethanone
PubChem CID114213055
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name1-(3-ethyltriazol-4-yl)-2-(4-methoxyphenyl)ethanone
SMILESCCn1nncc1C(=O)Cc1ccc(OC)cc1
InChIInChI=1S/C13H15N3O2/c1-3-16-12(9-14-15-16)13(17)8-10-4-6-11(18-2)7-5-10/h4-7,9H,3,8H2,1-2H3
InChIKeyIBISBDZTKDEYEH-UHFFFAOYSA-N
XLogP1.73
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 ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-ethyl-N-[(4-methoxyphenyl)methyl]triazol-4-amine
CID 114222411
4-(3-ethyltriazol-4-yl)-4-oxobutanoic acid
CID 84733430
2-(3-ethyltriazol-4-yl)oxy-4-methoxybenzoic acid
CID 114223201
1-(3,5-dimethoxyphenyl)-2-(4-methoxyphenyl)ethanone
CID 641829
2-(3,4-dimethoxyphenyl)-1-(3-methyltriazol-4-yl)ethanone
CID 114685647
1-(4-methoxyphenyl)-2-(4-propylphenyl)ethanone
CID 71380079
2-(4-methoxyphenyl)-1-(1-propylimidazol-2-yl)ethanone
CID 63977114
2-(4-methoxyphenyl)-1-[1-[2-(4-methoxyphenyl)ethyl]triazol-4-yl]ethanone
CID 73347920
1-(3-methoxy-5-methylphenyl)-2-(4-methoxyphenyl)ethanone
CID 58027389
1-(furan-3-yl)-2-(4-methoxyphenyl)ethanone
CID 61055091
2-naphthalen-1-yl-1-(3-propyltriazol-4-yl)ethanone
CID 105129405
(E)-1-(3-ethyltriazol-4-yl)but-2-en-1-one
CID 130484243

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyltriazol-4-yl)-2-(4-methoxyphenyl)ethanone?
The IUPAC name of 1-(3-ethyltriazol-4-yl)-2-(4-methoxyphenyl)ethanone (CID 114213055) is 1-(3-ethyltriazol-4-yl)-2-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-(3-ethyltriazol-4-yl)-2-(4-methoxyphenyl)ethanone?
The canonical SMILES for 1-(3-ethyltriazol-4-yl)-2-(4-methoxyphenyl)ethanone is CCn1nncc1C(=O)Cc1ccc(OC)cc1.
What is the InChIKey of 1-(3-ethyltriazol-4-yl)-2-(4-methoxyphenyl)ethanone?
The InChIKey is IBISBDZTKDEYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-3-16-12(9-14-15-16)13(17)8-10-4-6-11(18-2)7-5-10/h4-7,9H,3,8H2,1-2H3.
What are the key properties of 1-(3-ethyltriazol-4-yl)-2-(4-methoxyphenyl)ethanone?
1-(3-ethyltriazol-4-yl)-2-(4-methoxyphenyl)ethanone has a molecular weight of 245.28 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyltriazol-4-yl)-2-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 114213055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).