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

C27H31N5OS — CID 118719798

IUPAC1-(2-methoxyphenyl)-4-[4-[1-(4-thiophen-3-ylphenyl)triazol-4-yl]butyl]piperazine
SMILESCOc1ccccc1N1CCN(CCCCc2cn(-c3ccc(-c4ccsc4)cc3)nn2)CC1
InChIInChI=1S/C27H31N5OS/c1-33-27-8-3-2-7-26(27)31-17-15-30(16-18-31)14-5-4-6-24-20-32(29-28-24)25-11-9-22(10-12-25)23-13-19-34-21-23/h2-3,7-13,19-21H,4-6,14-18H2,1H3
InChIKeyXDFFHOCWALNYAJ-UHFFFAOYSA-N
MW473.65 g/mol
LogP5.15
Rot. Bonds9

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

1-(2-methoxyphenyl)-4-[4-[1-(4-thiophen-3-ylphenyl)triazol-4-yl]butyl]piperazine (PubChem CID 118719798) has the molecular formula C27H31N5OS and a molecular weight of 473.65 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-4-[4-[1-(4-thiophen-3-ylphenyl)triazol-4-yl]butyl]piperazine.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-4-[4-[1-(4-thiophen-3-ylphenyl)triazol-4-yl]butyl]piperazine
PubChem CID118719798
Molecular FormulaC27H31N5OS
Molecular Weight473.65 g/mol
Exact Mass473.22
IUPAC Name1-(2-methoxyphenyl)-4-[4-[1-(4-thiophen-3-ylphenyl)triazol-4-yl]butyl]piperazine
SMILESCOc1ccccc1N1CCN(CCCCc2cn(-c3ccc(-c4ccsc4)cc3)nn2)CC1
InChIInChI=1S/C27H31N5OS/c1-33-27-8-3-2-7-26(27)31-17-15-30(16-18-31)14-5-4-6-24-20-32(29-28-24)25-11-9-22(10-12-25)23-13-19-34-21-23/h2-3,7-13,19-21H,4-6,14-18H2,1H3
InChIKeyXDFFHOCWALNYAJ-UHFFFAOYSA-N
XLogP5.15
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.65
LogP ≤ 55.15
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-[5-[1-(4-thiophen-3-ylphenyl)triazol-4-yl]pentyl]piperazine
CID 118719799
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-(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
4-[2-[1-(2-Fluoro-6-methoxy-phenyl)triazol-4-yl]phenyl]sulfanylaniline
CID 129907853
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-[4-[1-(4-thiophen-3-ylphenyl)triazol-4-yl]butyl]piperazine?
The IUPAC name of 1-(2-methoxyphenyl)-4-[4-[1-(4-thiophen-3-ylphenyl)triazol-4-yl]butyl]piperazine (CID 118719798) is 1-(2-methoxyphenyl)-4-[4-[1-(4-thiophen-3-ylphenyl)triazol-4-yl]butyl]piperazine.
What is the SMILES notation for 1-(2-methoxyphenyl)-4-[4-[1-(4-thiophen-3-ylphenyl)triazol-4-yl]butyl]piperazine?
The canonical SMILES for 1-(2-methoxyphenyl)-4-[4-[1-(4-thiophen-3-ylphenyl)triazol-4-yl]butyl]piperazine is COc1ccccc1N1CCN(CCCCc2cn(-c3ccc(-c4ccsc4)cc3)nn2)CC1.
What is the InChIKey of 1-(2-methoxyphenyl)-4-[4-[1-(4-thiophen-3-ylphenyl)triazol-4-yl]butyl]piperazine?
The InChIKey is XDFFHOCWALNYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5OS/c1-33-27-8-3-2-7-26(27)31-17-15-30(16-18-31)14-5-4-6-24-20-32(29-28-24)25-11-9-22(10-12-25)23-13-19-34-21-23/h2-3,7-13,19-21H,4-6,14-18H2,1H3.
What are the key properties of 1-(2-methoxyphenyl)-4-[4-[1-(4-thiophen-3-ylphenyl)triazol-4-yl]butyl]piperazine?
1-(2-methoxyphenyl)-4-[4-[1-(4-thiophen-3-ylphenyl)triazol-4-yl]butyl]piperazine has a molecular weight of 473.65 g/mol, XLogP of 5.15, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-4-[4-[1-(4-thiophen-3-ylphenyl)triazol-4-yl]butyl]piperazine is sourced from PubChem (CID 118719798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).