3-(4-butoxyphenyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole

C22H21N3OS — CID 3165887

IUPAC3-(4-butoxyphenyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
SMILESCCCCOc1ccc(-c2nnc(-c3cccs3)n2-c2ccccc2)cc1
InChIInChI=1S/C22H21N3OS/c1-2-3-15-26-19-13-11-17(12-14-19)21-23-24-22(20-10-7-16-27-20)25(21)18-8-5-4-6-9-18/h4-14,16H,2-3,15H2,1H3
InChIKeyIKURKALKJMMTBH-UHFFFAOYSA-N
MW375.50 g/mol
LogP5.84
Rot. Bonds7

About 3-(4-butoxyphenyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole

3-(4-butoxyphenyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole (PubChem CID 3165887) has the molecular formula C22H21N3OS and a molecular weight of 375.50 g/mol. Its IUPAC name is 3-(4-butoxyphenyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-butoxyphenyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
PubChem CID3165887
Molecular FormulaC22H21N3OS
Molecular Weight375.50 g/mol
Exact Mass375.14
IUPAC Name3-(4-butoxyphenyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
SMILESCCCCOc1ccc(-c2nnc(-c3cccs3)n2-c2ccccc2)cc1
InChIInChI=1S/C22H21N3OS/c1-2-3-15-26-19-13-11-17(12-14-19)21-23-24-22(20-10-7-16-27-20)25(21)18-8-5-4-6-9-18/h4-14,16H,2-3,15H2,1H3
InChIKeyIKURKALKJMMTBH-UHFFFAOYSA-N
XLogP5.84
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.50
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(4-butoxyphenyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole 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

2-[[5-(4-butoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]hexanoic acid
CID 45060279
3-[2-(4-propoxyphenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine
CID 55308607
3-[(4-methylphenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 7207023
methyl 3-oxo-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanoate
CID 2348696
4-(4-ethoxyphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 16637046
1-(4-methoxyphenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1336425
1-pentoxy-4-phenylbenzene
CID 7021155
3-(4-methoxyphenyl)-4-(4-methylphenyl)-5-phenyl-1,2,4-triazole
CID 102231682
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
6-hexoxy-1,2-diphenylbenzimidazole
CID 70171573
3-(2-methylsulfonylethylsulfanyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 78767514
3-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazole
CID 1142987

Frequently Asked Questions

What is the IUPAC name of 3-(4-butoxyphenyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole?
The IUPAC name of 3-(4-butoxyphenyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole (CID 3165887) is 3-(4-butoxyphenyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-(4-butoxyphenyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole?
The canonical SMILES for 3-(4-butoxyphenyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole is CCCCOc1ccc(-c2nnc(-c3cccs3)n2-c2ccccc2)cc1.
What is the InChIKey of 3-(4-butoxyphenyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole?
The InChIKey is IKURKALKJMMTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3OS/c1-2-3-15-26-19-13-11-17(12-14-19)21-23-24-22(20-10-7-16-27-20)25(21)18-8-5-4-6-9-18/h4-14,16H,2-3,15H2,1H3.
What are the key properties of 3-(4-butoxyphenyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole?
3-(4-butoxyphenyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole has a molecular weight of 375.50 g/mol, XLogP of 5.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butoxyphenyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole is sourced from PubChem (CID 3165887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).