3-[3-cyclopentylsulfanyl-5-[[4-(4-methylsulfanylphenyl)phenoxy]methyl]-1,2,4-triazol-4-yl]pyridine

C26H26N4OS2 — CID 71520930

IUPAC3-[3-cyclopentylsulfanyl-5-[[4-(4-methylsulfanylphenyl)phenoxy]methyl]-1,2,4-triazol-4-yl]pyridine
SMILESCSc1ccc(-c2ccc(OCc3nnc(SC4CCCC4)n3-c3cccnc3)cc2)cc1
InChIInChI=1S/C26H26N4OS2/c1-32-23-14-10-20(11-15-23)19-8-12-22(13-9-19)31-18-25-28-29-26(33-24-6-2-3-7-24)30(25)21-5-4-16-27-17-21/h4-5,8-17,24H,2-3,6-7,18H2,1H3
InChIKeyDHNAXKDBUDESSZ-UHFFFAOYSA-N
MW474.66 g/mol
LogP6.66
Rot. Bonds8

About 3-[3-cyclopentylsulfanyl-5-[[4-(4-methylsulfanylphenyl)phenoxy]methyl]-1,2,4-triazol-4-yl]pyridine

3-[3-cyclopentylsulfanyl-5-[[4-(4-methylsulfanylphenyl)phenoxy]methyl]-1,2,4-triazol-4-yl]pyridine (PubChem CID 71520930) has the molecular formula C26H26N4OS2 and a molecular weight of 474.66 g/mol. Its IUPAC name is 3-[3-cyclopentylsulfanyl-5-[[4-(4-methylsulfanylphenyl)phenoxy]methyl]-1,2,4-triazol-4-yl]pyridine.

Molecular Properties

Compound Name3-[3-cyclopentylsulfanyl-5-[[4-(4-methylsulfanylphenyl)phenoxy]methyl]-1,2,4-triazol-4-yl]pyridine
PubChem CID71520930
Molecular FormulaC26H26N4OS2
Molecular Weight474.66 g/mol
Exact Mass474.15
IUPAC Name3-[3-cyclopentylsulfanyl-5-[[4-(4-methylsulfanylphenyl)phenoxy]methyl]-1,2,4-triazol-4-yl]pyridine
SMILESCSc1ccc(-c2ccc(OCc3nnc(SC4CCCC4)n3-c3cccnc3)cc2)cc1
InChIInChI=1S/C26H26N4OS2/c1-32-23-14-10-20(11-15-23)19-8-12-22(13-9-19)31-18-25-28-29-26(33-24-6-2-3-7-24)30(25)21-5-4-16-27-17-21/h4-5,8-17,24H,2-3,6-7,18H2,1H3
InChIKeyDHNAXKDBUDESSZ-UHFFFAOYSA-N
XLogP6.66
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.66
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-cyclopentylsulfanyl-5-[[4-(4-methylsulfanylphenyl)phenoxy]methyl]-1,2,4-triazol-4-yl]pyridine?
The IUPAC name of 3-[3-cyclopentylsulfanyl-5-[[4-(4-methylsulfanylphenyl)phenoxy]methyl]-1,2,4-triazol-4-yl]pyridine (CID 71520930) is 3-[3-cyclopentylsulfanyl-5-[[4-(4-methylsulfanylphenyl)phenoxy]methyl]-1,2,4-triazol-4-yl]pyridine.
What is the SMILES notation for 3-[3-cyclopentylsulfanyl-5-[[4-(4-methylsulfanylphenyl)phenoxy]methyl]-1,2,4-triazol-4-yl]pyridine?
The canonical SMILES for 3-[3-cyclopentylsulfanyl-5-[[4-(4-methylsulfanylphenyl)phenoxy]methyl]-1,2,4-triazol-4-yl]pyridine is CSc1ccc(-c2ccc(OCc3nnc(SC4CCCC4)n3-c3cccnc3)cc2)cc1.
What is the InChIKey of 3-[3-cyclopentylsulfanyl-5-[[4-(4-methylsulfanylphenyl)phenoxy]methyl]-1,2,4-triazol-4-yl]pyridine?
The InChIKey is DHNAXKDBUDESSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4OS2/c1-32-23-14-10-20(11-15-23)19-8-12-22(13-9-19)31-18-25-28-29-26(33-24-6-2-3-7-24)30(25)21-5-4-16-27-17-21/h4-5,8-17,24H,2-3,6-7,18H2,1H3.
What are the key properties of 3-[3-cyclopentylsulfanyl-5-[[4-(4-methylsulfanylphenyl)phenoxy]methyl]-1,2,4-triazol-4-yl]pyridine?
3-[3-cyclopentylsulfanyl-5-[[4-(4-methylsulfanylphenyl)phenoxy]methyl]-1,2,4-triazol-4-yl]pyridine has a molecular weight of 474.66 g/mol, XLogP of 6.66, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-cyclopentylsulfanyl-5-[[4-(4-methylsulfanylphenyl)phenoxy]methyl]-1,2,4-triazol-4-yl]pyridine is sourced from PubChem (CID 71520930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).