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

C23H29N5OS — CID 118719809

IUPAC1-(2-methoxyphenyl)-4-[3-[1-(4-methylsulfanylphenyl)triazol-4-yl]propyl]piperazine
SMILESCOc1ccccc1N1CCN(CCCc2cn(-c3ccc(SC)cc3)nn2)CC1
InChIInChI=1S/C23H29N5OS/c1-29-23-8-4-3-7-22(23)27-16-14-26(15-17-27)13-5-6-19-18-28(25-24-19)20-9-11-21(30-2)12-10-20/h3-4,7-12,18H,5-6,13-17H2,1-2H3
InChIKeyBKMZKOFYOHRYLE-UHFFFAOYSA-N
MW423.59 g/mol
LogP3.75
Rot. Bonds8

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

1-(2-methoxyphenyl)-4-[3-[1-(4-methylsulfanylphenyl)triazol-4-yl]propyl]piperazine (PubChem CID 118719809) has the molecular formula C23H29N5OS and a molecular weight of 423.59 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-4-[3-[1-(4-methylsulfanylphenyl)triazol-4-yl]propyl]piperazine.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-4-[3-[1-(4-methylsulfanylphenyl)triazol-4-yl]propyl]piperazine
PubChem CID118719809
Molecular FormulaC23H29N5OS
Molecular Weight423.59 g/mol
Exact Mass423.21
IUPAC Name1-(2-methoxyphenyl)-4-[3-[1-(4-methylsulfanylphenyl)triazol-4-yl]propyl]piperazine
SMILESCOc1ccccc1N1CCN(CCCc2cn(-c3ccc(SC)cc3)nn2)CC1
InChIInChI=1S/C23H29N5OS/c1-29-23-8-4-3-7-22(23)27-16-14-26(15-17-27)13-5-6-19-18-28(25-24-19)20-9-11-21(30-2)12-10-20/h3-4,7-12,18H,5-6,13-17H2,1-2H3
InChIKeyBKMZKOFYOHRYLE-UHFFFAOYSA-N
XLogP3.75
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.59
LogP ≤ 53.75
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-methylsulfanylphenyl)triazol-4-yl]propyl]piperazine?
The IUPAC name of 1-(2-methoxyphenyl)-4-[3-[1-(4-methylsulfanylphenyl)triazol-4-yl]propyl]piperazine (CID 118719809) is 1-(2-methoxyphenyl)-4-[3-[1-(4-methylsulfanylphenyl)triazol-4-yl]propyl]piperazine.
What is the SMILES notation for 1-(2-methoxyphenyl)-4-[3-[1-(4-methylsulfanylphenyl)triazol-4-yl]propyl]piperazine?
The canonical SMILES for 1-(2-methoxyphenyl)-4-[3-[1-(4-methylsulfanylphenyl)triazol-4-yl]propyl]piperazine is COc1ccccc1N1CCN(CCCc2cn(-c3ccc(SC)cc3)nn2)CC1.
What is the InChIKey of 1-(2-methoxyphenyl)-4-[3-[1-(4-methylsulfanylphenyl)triazol-4-yl]propyl]piperazine?
The InChIKey is BKMZKOFYOHRYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5OS/c1-29-23-8-4-3-7-22(23)27-16-14-26(15-17-27)13-5-6-19-18-28(25-24-19)20-9-11-21(30-2)12-10-20/h3-4,7-12,18H,5-6,13-17H2,1-2H3.
What are the key properties of 1-(2-methoxyphenyl)-4-[3-[1-(4-methylsulfanylphenyl)triazol-4-yl]propyl]piperazine?
1-(2-methoxyphenyl)-4-[3-[1-(4-methylsulfanylphenyl)triazol-4-yl]propyl]piperazine has a molecular weight of 423.59 g/mol, XLogP of 3.75, 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-methylsulfanylphenyl)triazol-4-yl]propyl]piperazine is sourced from PubChem (CID 118719809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).