1-[4-[4-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]phenyl]ethanone

C26H21N3O3 — CID 16680232

IUPAC1-[4-[4-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]phenyl]ethanone
SMILESCOc1ccc(C#Cc2c(-c3ccc(OC)cc3)nnn2-c2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C26H21N3O3/c1-18(30)20-7-11-22(12-8-20)29-25(17-6-19-4-13-23(31-2)14-5-19)26(27-28-29)21-9-15-24(32-3)16-10-21/h4-5,7-16H,1-3H3
InChIKeyKVFIBUVRIDZCDZ-UHFFFAOYSA-N
MW423.47 g/mol
LogP4.55
Rot. Bonds5

About 1-[4-[4-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]phenyl]ethanone

1-[4-[4-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]phenyl]ethanone (PubChem CID 16680232) has the molecular formula C26H21N3O3 and a molecular weight of 423.47 g/mol. Its IUPAC name is 1-[4-[4-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]phenyl]ethanone
PubChem CID16680232
Molecular FormulaC26H21N3O3
Molecular Weight423.47 g/mol
Exact Mass423.16
IUPAC Name1-[4-[4-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]phenyl]ethanone
SMILESCOc1ccc(C#Cc2c(-c3ccc(OC)cc3)nnn2-c2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C26H21N3O3/c1-18(30)20-7-11-22(12-8-20)29-25(17-6-19-4-13-23(31-2)14-5-19)26(27-28-29)21-9-15-24(32-3)16-10-21/h4-5,7-16H,1-3H3
InChIKeyKVFIBUVRIDZCDZ-UHFFFAOYSA-N
XLogP4.55
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[4-[4-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]phenyl]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-diphenyl-5-(2-phenylethynyl)triazole
CID 135009100
1-(4-methoxyphenyl)ethanone;hydrochloride
CID 23164565
1-[4-(5-amino-4-pyridin-4-yltriazol-1-yl)phenyl]ethanone
CID 82370009
1-[4-[2-[4-(4-methylphenyl)phenyl]ethynyl]phenyl]ethanone
CID 18738024
1-[4-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone
CID 704743
1,7-bis(4-methoxyphenyl)triazolo[4,5-f]benzotriazole-4,8-dione
CID 139192212
1-(3-acetylphenyl)ethanone;1-methoxy-4-(4-methoxyphenyl)benzene;1-(4-methoxyphenyl)ethanone
CID 161177780
1-[4-(6-methoxynaphthalen-2-yl)phenyl]ethanone;1-(4-methoxyphenyl)ethanone
CID 91415101
1-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]propan-1-one
CID 139662711
3-(4-cyanophenyl)-1-(4-methoxyphenyl)-5-phenylpyrazole-4-carboxylic acid
CID 3849112
1-[4-[4-[(4-methoxyphenyl)methoxy]phenyl]phenyl]ethanone
CID 14597431
5-(4-ethylphenyl)-3-(4-methoxyphenyl)triazol-4-amine
CID 82370104

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]phenyl]ethanone (CID 16680232) is 1-[4-[4-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]phenyl]ethanone is COc1ccc(C#Cc2c(-c3ccc(OC)cc3)nnn2-c2ccc(C(C)=O)cc2)cc1.
What is the InChIKey of 1-[4-[4-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]phenyl]ethanone?
The InChIKey is KVFIBUVRIDZCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O3/c1-18(30)20-7-11-22(12-8-20)29-25(17-6-19-4-13-23(31-2)14-5-19)26(27-28-29)21-9-15-24(32-3)16-10-21/h4-5,7-16H,1-3H3.
What are the key properties of 1-[4-[4-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]phenyl]ethanone?
1-[4-[4-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]phenyl]ethanone has a molecular weight of 423.47 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]phenyl]ethanone is sourced from PubChem (CID 16680232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).