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

C26H29N5OS — CID 118719797

IUPAC1-(2-methoxyphenyl)-4-[3-[1-(4-thiophen-3-ylphenyl)triazol-4-yl]propyl]piperazine
SMILESCOc1ccccc1N1CCN(CCCc2cn(-c3ccc(-c4ccsc4)cc3)nn2)CC1
InChIInChI=1S/C26H29N5OS/c1-32-26-7-3-2-6-25(26)30-16-14-29(15-17-30)13-4-5-23-19-31(28-27-23)24-10-8-21(9-11-24)22-12-18-33-20-22/h2-3,6-12,18-20H,4-5,13-17H2,1H3
InChIKeyFQRXUQIAZYDCID-UHFFFAOYSA-N
MW459.62 g/mol
LogP4.76
Rot. Bonds8

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

1-(2-methoxyphenyl)-4-[3-[1-(4-thiophen-3-ylphenyl)triazol-4-yl]propyl]piperazine (PubChem CID 118719797) has the molecular formula C26H29N5OS and a molecular weight of 459.62 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-4-[3-[1-(4-thiophen-3-ylphenyl)triazol-4-yl]propyl]piperazine.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-4-[3-[1-(4-thiophen-3-ylphenyl)triazol-4-yl]propyl]piperazine
PubChem CID118719797
Molecular FormulaC26H29N5OS
Molecular Weight459.62 g/mol
Exact Mass459.21
IUPAC Name1-(2-methoxyphenyl)-4-[3-[1-(4-thiophen-3-ylphenyl)triazol-4-yl]propyl]piperazine
SMILESCOc1ccccc1N1CCN(CCCc2cn(-c3ccc(-c4ccsc4)cc3)nn2)CC1
InChIInChI=1S/C26H29N5OS/c1-32-26-7-3-2-6-25(26)30-16-14-29(15-17-30)13-4-5-23-19-31(28-27-23)24-10-8-21(9-11-24)22-12-18-33-20-22/h2-3,6-12,18-20H,4-5,13-17H2,1H3
InChIKeyFQRXUQIAZYDCID-UHFFFAOYSA-N
XLogP4.76
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.62
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-4-[3-[1-(4-thiophen-3-ylphenyl)triazol-4-yl]propyl]piperazine?
The IUPAC name of 1-(2-methoxyphenyl)-4-[3-[1-(4-thiophen-3-ylphenyl)triazol-4-yl]propyl]piperazine (CID 118719797) is 1-(2-methoxyphenyl)-4-[3-[1-(4-thiophen-3-ylphenyl)triazol-4-yl]propyl]piperazine.
What is the SMILES notation for 1-(2-methoxyphenyl)-4-[3-[1-(4-thiophen-3-ylphenyl)triazol-4-yl]propyl]piperazine?
The canonical SMILES for 1-(2-methoxyphenyl)-4-[3-[1-(4-thiophen-3-ylphenyl)triazol-4-yl]propyl]piperazine is COc1ccccc1N1CCN(CCCc2cn(-c3ccc(-c4ccsc4)cc3)nn2)CC1.
What is the InChIKey of 1-(2-methoxyphenyl)-4-[3-[1-(4-thiophen-3-ylphenyl)triazol-4-yl]propyl]piperazine?
The InChIKey is FQRXUQIAZYDCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5OS/c1-32-26-7-3-2-6-25(26)30-16-14-29(15-17-30)13-4-5-23-19-31(28-27-23)24-10-8-21(9-11-24)22-12-18-33-20-22/h2-3,6-12,18-20H,4-5,13-17H2,1H3.
What are the key properties of 1-(2-methoxyphenyl)-4-[3-[1-(4-thiophen-3-ylphenyl)triazol-4-yl]propyl]piperazine?
1-(2-methoxyphenyl)-4-[3-[1-(4-thiophen-3-ylphenyl)triazol-4-yl]propyl]piperazine has a molecular weight of 459.62 g/mol, XLogP of 4.76, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-4-[3-[1-(4-thiophen-3-ylphenyl)triazol-4-yl]propyl]piperazine is sourced from PubChem (CID 118719797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).