1-(2-methoxyphenyl)-4-[5-[1-(4-thiophen-3-ylphenyl)triazol-4-yl]pentyl]piperazine

C28H33N5OS — CID 118719799

IUPAC1-(2-methoxyphenyl)-4-[5-[1-(4-thiophen-3-ylphenyl)triazol-4-yl]pentyl]piperazine
SMILESCOc1ccccc1N1CCN(CCCCCc2cn(-c3ccc(-c4ccsc4)cc3)nn2)CC1
InChIInChI=1S/C28H33N5OS/c1-34-28-9-5-4-8-27(28)32-18-16-31(17-19-32)15-6-2-3-7-25-21-33(30-29-25)26-12-10-23(11-13-26)24-14-20-35-22-24/h4-5,8-14,20-22H,2-3,6-7,15-19H2,1H3
InChIKeyQRCFVXJHTKTGJU-UHFFFAOYSA-N
MW487.67 g/mol
LogP5.54
Rot. Bonds10

About 1-(2-methoxyphenyl)-4-[5-[1-(4-thiophen-3-ylphenyl)triazol-4-yl]pentyl]piperazine

1-(2-methoxyphenyl)-4-[5-[1-(4-thiophen-3-ylphenyl)triazol-4-yl]pentyl]piperazine (PubChem CID 118719799) has the molecular formula C28H33N5OS and a molecular weight of 487.67 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-4-[5-[1-(4-thiophen-3-ylphenyl)triazol-4-yl]pentyl]piperazine.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-4-[5-[1-(4-thiophen-3-ylphenyl)triazol-4-yl]pentyl]piperazine
PubChem CID118719799
Molecular FormulaC28H33N5OS
Molecular Weight487.67 g/mol
Exact Mass487.24
IUPAC Name1-(2-methoxyphenyl)-4-[5-[1-(4-thiophen-3-ylphenyl)triazol-4-yl]pentyl]piperazine
SMILESCOc1ccccc1N1CCN(CCCCCc2cn(-c3ccc(-c4ccsc4)cc3)nn2)CC1
InChIInChI=1S/C28H33N5OS/c1-34-28-9-5-4-8-27(28)32-18-16-31(17-19-32)15-6-2-3-7-25-21-33(30-29-25)26-12-10-23(11-13-26)24-14-20-35-22-24/h4-5,8-14,20-22H,2-3,6-7,15-19H2,1H3
InChIKeyQRCFVXJHTKTGJU-UHFFFAOYSA-N
XLogP5.54
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.67
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Methoxyphenyl)-4-[4-[1-(4-methylsulfanylphenyl)triazol-4-yl]butyl]piperazine
CID 76441180
1-(2-Methoxyphenyl)-4-[3-[1-(4-thiophen-3-ylphenyl)triazol-4-yl]propyl]piperazine
CID 118719797
1-(2-Methoxyphenyl)-4-[4-[1-(4-thiophen-3-ylphenyl)triazol-4-yl]butyl]piperazine
CID 118719798
1-(2-Methoxyphenyl)-4-[3-[1-(4-methylsulfanylphenyl)triazol-4-yl]propyl]piperazine
CID 118719809
1-(2-Methoxyphenyl)-4-[5-[1-(4-methylsulfanylphenyl)triazol-4-yl]pentyl]piperazine
CID 118719810
1-[4-[1-(9H-fluoren-2-yl)triazol-4-yl]butyl]-4-(2-methoxyphenyl)piperazine
CID 122180569
1-(2-Methoxyphenyl)-4-[2-[4-(trifluoromethyl)phenyl]sulfanylphenyl]triazole
CID 129908441
4-[2-[1-(2-Methoxyphenyl)triazol-4-yl]phenyl]sulfanylaniline
CID 129908442
1-(2-Fluoro-6-methoxy-phenyl)-4-[2-(4-methoxyphenyl)sulfanylphenyl]triazole
CID 129907852
1-(2-Methoxyphenyl)-4-[2-(4-methoxyphenyl)sulfanylphenyl]triazole
CID 129908423
1-(4-Fluoro-2-methoxyphenyl)-4-[2-(1-methyl-5-thiophen-2-ylpyrazol-4-yl)ethyl]piperazine
CID 44214291
5-Chloro-6-[1-[(3-methoxyphenyl)methyl]triazol-4-yl]-2-thiophen-2-yl-7,8-dihydroquinoline
CID 155528902

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-4-[5-[1-(4-thiophen-3-ylphenyl)triazol-4-yl]pentyl]piperazine?
The IUPAC name of 1-(2-methoxyphenyl)-4-[5-[1-(4-thiophen-3-ylphenyl)triazol-4-yl]pentyl]piperazine (CID 118719799) is 1-(2-methoxyphenyl)-4-[5-[1-(4-thiophen-3-ylphenyl)triazol-4-yl]pentyl]piperazine.
What is the SMILES notation for 1-(2-methoxyphenyl)-4-[5-[1-(4-thiophen-3-ylphenyl)triazol-4-yl]pentyl]piperazine?
The canonical SMILES for 1-(2-methoxyphenyl)-4-[5-[1-(4-thiophen-3-ylphenyl)triazol-4-yl]pentyl]piperazine is COc1ccccc1N1CCN(CCCCCc2cn(-c3ccc(-c4ccsc4)cc3)nn2)CC1.
What is the InChIKey of 1-(2-methoxyphenyl)-4-[5-[1-(4-thiophen-3-ylphenyl)triazol-4-yl]pentyl]piperazine?
The InChIKey is QRCFVXJHTKTGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5OS/c1-34-28-9-5-4-8-27(28)32-18-16-31(17-19-32)15-6-2-3-7-25-21-33(30-29-25)26-12-10-23(11-13-26)24-14-20-35-22-24/h4-5,8-14,20-22H,2-3,6-7,15-19H2,1H3.
What are the key properties of 1-(2-methoxyphenyl)-4-[5-[1-(4-thiophen-3-ylphenyl)triazol-4-yl]pentyl]piperazine?
1-(2-methoxyphenyl)-4-[5-[1-(4-thiophen-3-ylphenyl)triazol-4-yl]pentyl]piperazine has a molecular weight of 487.67 g/mol, XLogP of 5.54, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-4-[5-[1-(4-thiophen-3-ylphenyl)triazol-4-yl]pentyl]piperazine is sourced from PubChem (CID 118719799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).