1-[3-(3-methoxyphenyl)triazol-4-yl]propan-2-one

C12H13N3O2 — CID 117167208

IUPAC1-[3-(3-methoxyphenyl)triazol-4-yl]propan-2-one
SMILESCOc1cccc(-n2nncc2CC(C)=O)c1
InChIInChI=1S/C12H13N3O2/c1-9(16)6-11-8-13-14-15(11)10-4-3-5-12(7-10)17-2/h3-5,7-8H,6H2,1-2H3
InChIKeyPPPXPDJEQBWBMY-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.41
Rot. Bonds4

About 1-[3-(3-methoxyphenyl)triazol-4-yl]propan-2-one

1-[3-(3-methoxyphenyl)triazol-4-yl]propan-2-one (PubChem CID 117167208) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 1-[3-(3-methoxyphenyl)triazol-4-yl]propan-2-one.

Molecular Properties

Compound Name1-[3-(3-methoxyphenyl)triazol-4-yl]propan-2-one
PubChem CID117167208
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name1-[3-(3-methoxyphenyl)triazol-4-yl]propan-2-one
SMILESCOc1cccc(-n2nncc2CC(C)=O)c1
InChIInChI=1S/C12H13N3O2/c1-9(16)6-11-8-13-14-15(11)10-4-3-5-12(7-10)17-2/h3-5,7-8H,6H2,1-2H3
InChIKeyPPPXPDJEQBWBMY-UHFFFAOYSA-N
XLogP1.41
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[3-(3-methoxyphenyl)triazol-4-yl]propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-methoxyphenyl)-3-(3-phenyltriazol-4-yl)propan-1-one
CID 46890426
1-[3-(4-chlorophenyl)triazol-4-yl]propan-2-one
CID 117167329
3-(3-methoxyphenyl)triazol-4-amine
CID 105444137
(3-methoxyphenyl)-(3-phenyltriazol-4-yl)methanone
CID 114685545
1-[3-(3-methoxyphenyl)triazol-4-yl]-N-methylethanamine
CID 117167252
[3-(4-methoxyphenyl)triazol-4-yl]methyl acetate
CID 11160955
(3-methoxyphenyl)-(3-phenyltriazol-4-yl)methanol
CID 114684694
3-(3-ethoxyphenyl)triazole-4-carboxylic acid
CID 54967751
[5-bromo-1-(3-methoxyphenyl)pyrazol-4-yl]methanamine
CID 115051851
2-[5-methoxy-1-(3-methoxyphenyl)-3-methylpyrazol-4-yl]acetic acid
CID 117124014
2-[3-(3-ethyl-4-methylphenyl)triazol-4-yl]acetic acid
CID 114250492
4-methoxy-1-(3-methoxyphenyl)pyrazole-5-carboxylic acid
CID 117232958

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methoxyphenyl)triazol-4-yl]propan-2-one?
The IUPAC name of 1-[3-(3-methoxyphenyl)triazol-4-yl]propan-2-one (CID 117167208) is 1-[3-(3-methoxyphenyl)triazol-4-yl]propan-2-one.
What is the SMILES notation for 1-[3-(3-methoxyphenyl)triazol-4-yl]propan-2-one?
The canonical SMILES for 1-[3-(3-methoxyphenyl)triazol-4-yl]propan-2-one is COc1cccc(-n2nncc2CC(C)=O)c1.
What is the InChIKey of 1-[3-(3-methoxyphenyl)triazol-4-yl]propan-2-one?
The InChIKey is PPPXPDJEQBWBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-9(16)6-11-8-13-14-15(11)10-4-3-5-12(7-10)17-2/h3-5,7-8H,6H2,1-2H3.
What are the key properties of 1-[3-(3-methoxyphenyl)triazol-4-yl]propan-2-one?
1-[3-(3-methoxyphenyl)triazol-4-yl]propan-2-one has a molecular weight of 231.25 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methoxyphenyl)triazol-4-yl]propan-2-one is sourced from PubChem (CID 117167208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).