1-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]ethanone

C12H13N3O2 — CID 52911101

IUPAC1-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]ethanone
SMILESCOc1ccc(Cn2cc(C(C)=O)nn2)cc1
InChIInChI=1S/C12H13N3O2/c1-9(16)12-8-15(14-13-12)7-10-3-5-11(17-2)6-4-10/h3-6,8H,7H2,1-2H3
InChIKeyVHXPTFXKTYPGTA-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.54
Rot. Bonds4

About 1-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]ethanone

1-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]ethanone (PubChem CID 52911101) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 1-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]ethanone
PubChem CID52911101
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name1-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]ethanone
SMILESCOc1ccc(Cn2cc(C(C)=O)nn2)cc1
InChIInChI=1S/C12H13N3O2/c1-9(16)12-8-15(14-13-12)7-10-3-5-11(17-2)6-4-10/h3-6,8H,7H2,1-2H3
InChIKeyVHXPTFXKTYPGTA-UHFFFAOYSA-N
XLogP1.54
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 ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]ethanone 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-(4-methoxyphenyl)-1H-1,2,3-triazole-4-carbaldehyde
CID 14872469
N-[2-(dimethylamino)ethyl]-1-[(3-methoxyphenyl)methyl]triazole-4-carboxamide
CID 3230999
[1-(Cyclohexylmethyl)triazol-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 24818854
4-Hydroxy-4-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]cyclohexa-2,5-dien-1-one
CID 46211695
N-hydroxy-5-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]pentanamide
CID 71625574
1-Benzyl-4-(4-methoxyphenyl)-1h-1,2,3-triazole
CID 25185932
US10344025, Example 181
CID 118640582
1-(3-methoxyphenyl)-1H-1,2,3-triazole-4-carbaldehyde
CID 53474191
1-{1-[(4-methoxyphenyl)methyl]-1H-1,2,3-triazol-4-yl}ethan-1-ol
CID 75176208
1-(Cyclohexylmethyl)-4-(4-methoxyphenyl)triazole
CID 24793535
1-(1-Benzyltriazol-4-yl)-2-(4-methoxyphenyl)ethane-1,2-dione
CID 56958509
(1-Benzyltriazol-4-yl)-[2-methoxy-5-(2-methoxy-5-prop-2-enylphenyl)phenyl]methanone
CID 57334714

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]ethanone?
The IUPAC name of 1-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]ethanone (CID 52911101) is 1-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]ethanone.
What is the SMILES notation for 1-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]ethanone?
The canonical SMILES for 1-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]ethanone is COc1ccc(Cn2cc(C(C)=O)nn2)cc1.
What is the InChIKey of 1-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]ethanone?
The InChIKey is VHXPTFXKTYPGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-9(16)12-8-15(14-13-12)7-10-3-5-11(17-2)6-4-10/h3-6,8H,7H2,1-2H3.
What are the key properties of 1-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]ethanone?
1-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]ethanone has a molecular weight of 231.25 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]ethanone is sourced from PubChem (CID 52911101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).